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/test-f4bd3497/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-f4bd3497/inputs/seq.fa: 1 curr_seq: _AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/test-f4bd3497/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-f4bd3497/inputs/seq.fa: 1 curr_seq: _AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/test-f4bd3497/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-f4bd3497/inputs/seq.fa: 1 curr_seq: _AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/test-f4bd3497/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-f4bd3497/inputs/seq.fa: 1 curr_seq: _AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/test-f4bd3497/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-f4bd3497/inputs/seq.fa: 1 curr_seq: _AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/test-f4bd3497/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-f4bd3497/inputs/seq.fa: 1 curr_seq: _AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/test-f4bd3497/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-f4bd3497/inputs/seq.fa: 1 curr_seq: _AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/test-f4bd3497/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-f4bd3497/inputs/seq.fa: 1 curr_seq: _AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/test-f4bd3497/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-f4bd3497/inputs/seq.fa: 1 curr_seq: _AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/test-f4bd3497/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-f4bd3497/inputs/seq.fa: 1 curr_seq: _AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGAGUAGAAGCGGUCAGUGCAGGCAGCUGCGCGGGAAUUGCUCAGCAACCAUUUCGCGGUUCA 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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: -276.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100411 (E_RNA) where: Base-Base interactions energy: -15.024 where: short stacking energy: -15.024 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -276.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100411 (E_RNA) where: Base-Base interactions energy: -15.024 where: short stacking energy: -15.024 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -276.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100411 (E_RNA) where: Base-Base interactions energy: -15.024 where: short stacking energy: -15.024 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -276.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100411 (E_RNA) where: Base-Base interactions energy: -15.024 where: short stacking energy: -15.024 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -276.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100411 (E_RNA) where: Base-Base interactions energy: -15.024 where: short stacking energy: -15.024 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -276.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100411 (E_RNA) where: Base-Base interactions energy: -15.024 where: short stacking energy: -15.024 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -276.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100411 (E_RNA) where: Base-Base interactions energy: -15.024 where: short stacking energy: -15.024 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -276.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100411 (E_RNA) where: Base-Base interactions energy: -15.024 where: short stacking energy: -15.024 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -276.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100411 (E_RNA) where: Base-Base interactions energy: -15.024 where: short stacking energy: -15.024 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -276.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100411 (E_RNA) where: Base-Base interactions energy: -15.024 where: short stacking energy: -15.024 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -411.683061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.683061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.683061 (E_RNA) where: Base-Base interactions energy: -194.959 where: short stacking energy: -194.959 Base-Backbone interact. energy: -0.123 local terms energy: -216.601545 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -52.744 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: 2 Temperature: 0.950000 Total energy: -359.983108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.983108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.983108 (E_RNA) where: Base-Base interactions energy: -166.917 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.081 local terms energy: -192.984597 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -342.835968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.835968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.835968 (E_RNA) where: Base-Base interactions energy: -146.656 where: short stacking energy: -146.409 Base-Backbone interact. energy: -0.203 local terms energy: -195.976529 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -331.411447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.411447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.411447 (E_RNA) where: Base-Base interactions energy: -176.773 where: short stacking energy: -114.902 Base-Backbone interact. energy: -1.301 local terms energy: -153.337079 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -301.096842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.096842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.096842 (E_RNA) where: Base-Base interactions energy: -134.458 where: short stacking energy: -106.534 Base-Backbone interact. energy: -1.253 local terms energy: -165.386283 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -26.906 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -299.482456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.482456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.482456 (E_RNA) where: Base-Base interactions energy: -124.833 where: short stacking energy: -109.899 Base-Backbone interact. energy: 1.099 local terms energy: -175.748325 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -25.052 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -307.015052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.015052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.015052 (E_RNA) where: Base-Base interactions energy: -156.409 where: short stacking energy: -99.106 Base-Backbone interact. energy: 0.441 local terms energy: -151.047147 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -8.806 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -277.384386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.384386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.384386 (E_RNA) where: Base-Base interactions energy: -16.899 where: short stacking energy: -16.899 Base-Backbone interact. energy: -0.000 local terms energy: -260.484862 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -56.234 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -277.260364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.260364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.260364 (E_RNA) where: Base-Base interactions energy: -16.899 where: short stacking energy: -16.899 Base-Backbone interact. energy: -0.000 local terms energy: -260.361705 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -56.234 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -277.824147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.824147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.824147 (E_RNA) where: Base-Base interactions energy: -17.462 where: short stacking energy: -17.462 Base-Backbone interact. energy: -0.000 local terms energy: -260.361705 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -56.234 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -413.248069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.248069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.248069 (E_RNA) where: Base-Base interactions energy: -188.401 where: short stacking energy: -187.321 Base-Backbone interact. energy: -0.181 local terms energy: -224.666379 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -52.744 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: 3 Temperature: 0.950000 Total energy: -397.471855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.471855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.471855 (E_RNA) where: Base-Base interactions energy: -194.309 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.095 local terms energy: -203.067580 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -39.485 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -395.425063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.425063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.425063 (E_RNA) where: Base-Base interactions energy: -223.115 where: short stacking energy: -146.431 Base-Backbone interact. energy: 0.222 local terms energy: -172.532269 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -430.071930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.071930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.071930 (E_RNA) where: Base-Base interactions energy: -254.915 where: short stacking energy: -130.377 Base-Backbone interact. energy: -2.194 local terms energy: -172.963040 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -346.053299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.053299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.053299 (E_RNA) where: Base-Base interactions energy: -189.354 where: short stacking energy: -108.100 Base-Backbone interact. energy: -0.803 local terms energy: -155.897109 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -370.378318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.378318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.378318 (E_RNA) where: Base-Base interactions energy: -208.509 where: short stacking energy: -114.043 Base-Backbone interact. energy: -1.951 local terms energy: -159.917753 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -21.607 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -274.117208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.117208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.117208 (E_RNA) where: Base-Base interactions energy: -126.404 where: short stacking energy: -101.549 Base-Backbone interact. energy: 0.866 local terms energy: -148.579522 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -18.853 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -227.089643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.089643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.089643 (E_RNA) where: Base-Base interactions energy: -81.834 where: short stacking energy: -62.378 Base-Backbone interact. energy: -0.631 local terms energy: -144.623979 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -202.698293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.698293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.698293 (E_RNA) where: Base-Base interactions energy: -66.503 where: short stacking energy: -47.003 Base-Backbone interact. energy: -2.031 local terms energy: -134.164057 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: 5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -195.214012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.214012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.214012 (E_RNA) where: Base-Base interactions energy: -70.344 where: short stacking energy: -63.485 Base-Backbone interact. energy: -1.581 local terms energy: -123.289197 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -437.995629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.995629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.995629 (E_RNA) where: Base-Base interactions energy: -234.312 where: short stacking energy: -174.757 Base-Backbone interact. energy: 0.255 local terms energy: -203.939355 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -426.354523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.354523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.354523 (E_RNA) where: Base-Base interactions energy: -220.729 where: short stacking energy: -154.784 Base-Backbone interact. energy: -1.138 local terms energy: -204.487427 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -38.910 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -496.313515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.313515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.313515 (E_RNA) where: Base-Base interactions energy: -306.906 where: short stacking energy: -157.734 Base-Backbone interact. energy: 0.052 local terms energy: -189.460069 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -402.879364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.879364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.879364 (E_RNA) where: Base-Base interactions energy: -225.935 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.520 local terms energy: -176.424542 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -381.855322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.855322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.855322 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.703 local terms energy: -160.304450 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -20.176 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -383.815405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.815405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.815405 (E_RNA) where: Base-Base interactions energy: -215.734 where: short stacking energy: -107.432 Base-Backbone interact. energy: -2.865 local terms energy: -165.216744 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -18.629 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -262.574541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.574541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.574541 (E_RNA) where: Base-Base interactions energy: -109.113 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.695 local terms energy: -152.766864 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -1.733 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -234.111442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.111442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.111442 (E_RNA) where: Base-Base interactions energy: -88.180 where: short stacking energy: -84.449 Base-Backbone interact. energy: -0.384 local terms energy: -145.547684 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -8.949 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -222.883815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.883815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.883815 (E_RNA) where: Base-Base interactions energy: -78.099 where: short stacking energy: -49.463 Base-Backbone interact. energy: 1.376 local terms energy: -146.161315 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -211.930973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.930973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.930973 (E_RNA) where: Base-Base interactions energy: -99.684 where: short stacking energy: -86.815 Base-Backbone interact. energy: 0.934 local terms energy: -113.181263 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -411.767782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.767782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.767782 (E_RNA) where: Base-Base interactions energy: -214.984 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.473 local terms energy: -196.310789 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -569.617209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.617209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617209 (E_RNA) where: Base-Base interactions energy: -363.305 where: short stacking energy: -171.015 Base-Backbone interact. energy: 0.399 local terms energy: -206.711365 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -397.458532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.458532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.458532 (E_RNA) where: Base-Base interactions energy: -197.483 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.984 local terms energy: -198.991958 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -518.020819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.020819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.020819 (E_RNA) where: Base-Base interactions energy: -314.252 where: short stacking energy: -170.270 Base-Backbone interact. energy: -3.586 local terms energy: -200.182024 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -414.801556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.801556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.801556 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -127.632 Base-Backbone interact. energy: 1.364 local terms energy: -171.300781 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -402.156387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.156387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.156387 (E_RNA) where: Base-Base interactions energy: -229.502 where: short stacking energy: -128.008 Base-Backbone interact. energy: -0.920 local terms energy: -171.734242 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -230.740452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.740452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.740452 (E_RNA) where: Base-Base interactions energy: -96.179 where: short stacking energy: -59.416 Base-Backbone interact. energy: -1.042 local terms energy: -133.519425 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -293.654834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.654834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.654834 (E_RNA) where: Base-Base interactions energy: -159.289 where: short stacking energy: -80.026 Base-Backbone interact. energy: 0.810 local terms energy: -135.175842 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: 2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -202.746210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.746210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.746210 (E_RNA) where: Base-Base interactions energy: -65.994 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.069 local terms energy: -136.683071 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -208.993633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.993633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.993633 (E_RNA) where: Base-Base interactions energy: -91.510 where: short stacking energy: -76.066 Base-Backbone interact. energy: 0.796 local terms energy: -118.280044 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -613.417751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.417751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.417751 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -188.264 Base-Backbone interact. energy: -1.090 local terms energy: -203.666717 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -407.605360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.605360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.605360 (E_RNA) where: Base-Base interactions energy: -204.258 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.781 local terms energy: -202.566171 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -576.599194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.599194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.599194 (E_RNA) where: Base-Base interactions energy: -370.705 where: short stacking energy: -186.221 Base-Backbone interact. energy: 0.719 local terms energy: -206.612688 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -49.518 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -415.769998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.769998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.769998 (E_RNA) where: Base-Base interactions energy: -242.234 where: short stacking energy: -127.383 Base-Backbone interact. energy: -0.534 local terms energy: -173.002319 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -409.911589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.911589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.911589 (E_RNA) where: Base-Base interactions energy: -259.154 where: short stacking energy: -115.480 Base-Backbone interact. energy: -1.749 local terms energy: -149.008623 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -410.242478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.242478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.242478 (E_RNA) where: Base-Base interactions energy: -242.796 where: short stacking energy: -120.171 Base-Backbone interact. energy: -0.784 local terms energy: -166.661690 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -16.374 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: 6 Temperature: 1.200000 Total energy: -308.905043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.905043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.905043 (E_RNA) where: Base-Base interactions energy: -169.493 where: short stacking energy: -91.145 Base-Backbone interact. energy: 1.658 local terms energy: -141.069908 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -10.599 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: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -220.834802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.834802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.834802 (E_RNA) where: Base-Base interactions energy: -92.035 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.680 local terms energy: -128.120130 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -3.989 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -205.759504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.759504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.759504 (E_RNA) where: Base-Base interactions energy: -85.966 where: short stacking energy: -64.717 Base-Backbone interact. energy: -0.396 local terms energy: -119.398218 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: 0.263 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -211.836689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.836689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.836689 (E_RNA) where: Base-Base interactions energy: -81.428 where: short stacking energy: -56.047 Base-Backbone interact. energy: -0.113 local terms energy: -130.296336 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -607.714695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.714695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.714695 (E_RNA) where: Base-Base interactions energy: -387.013 where: short stacking energy: -185.155 Base-Backbone interact. energy: -0.712 local terms energy: -219.989949 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -589.724755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.724755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.724755 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -172.873 Base-Backbone interact. energy: -3.416 local terms energy: -210.259348 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -444.764359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.764359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.764359 (E_RNA) where: Base-Base interactions energy: -276.364 where: short stacking energy: -137.812 Base-Backbone interact. energy: -1.684 local terms energy: -166.716805 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -17.976 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: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -470.267462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.267462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.267462 (E_RNA) where: Base-Base interactions energy: -285.546 where: short stacking energy: -122.625 Base-Backbone interact. energy: -2.466 local terms energy: -182.255711 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -430.342253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.342253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.342253 (E_RNA) where: Base-Base interactions energy: -256.835 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.976 local terms energy: -172.531723 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -420.505267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.505267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.505267 (E_RNA) where: Base-Base interactions energy: -260.365 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.743 local terms energy: -159.397173 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -24.206 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -351.629608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.629608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.629608 (E_RNA) where: Base-Base interactions energy: -201.253 where: short stacking energy: -134.047 Base-Backbone interact. energy: -0.461 local terms energy: -149.915729 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -27.383 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -221.546890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.546890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.546890 (E_RNA) where: Base-Base interactions energy: -80.898 where: short stacking energy: -76.487 Base-Backbone interact. energy: -1.175 local terms energy: -139.473542 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -9.974 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -215.486270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.486270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.486270 (E_RNA) where: Base-Base interactions energy: -67.076 where: short stacking energy: -62.346 Base-Backbone interact. energy: -0.673 local terms energy: -147.736567 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -191.929828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.929828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.929828 (E_RNA) where: Base-Base interactions energy: -77.440 where: short stacking energy: -73.684 Base-Backbone interact. energy: -0.652 local terms energy: -113.837680 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -618.869453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.869453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.869453 (E_RNA) where: Base-Base interactions energy: -402.285 where: short stacking energy: -199.708 Base-Backbone interact. energy: -1.120 local terms energy: -215.464286 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -616.611121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.611121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.611121 (E_RNA) where: Base-Base interactions energy: -409.941 where: short stacking energy: -195.441 Base-Backbone interact. energy: 0.230 local terms energy: -206.900462 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -431.004060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.004060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.004060 (E_RNA) where: Base-Base interactions energy: -258.590 where: short stacking energy: -140.679 Base-Backbone interact. energy: 0.051 local terms energy: -172.464362 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -474.779450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.779450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.779450 (E_RNA) where: Base-Base interactions energy: -288.238 where: short stacking energy: -171.842 Base-Backbone interact. energy: 0.332 local terms energy: -186.872993 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -442.312093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.312093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.312093 (E_RNA) where: Base-Base interactions energy: -272.824 where: short stacking energy: -138.353 Base-Backbone interact. energy: -3.048 local terms energy: -166.440302 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -475.162049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.162049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.162049 (E_RNA) where: Base-Base interactions energy: -286.944 where: short stacking energy: -153.669 Base-Backbone interact. energy: 0.217 local terms energy: -188.435018 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -343.485128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.485128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.485128 (E_RNA) where: Base-Base interactions energy: -191.487 where: short stacking energy: -81.683 Base-Backbone interact. energy: 1.432 local terms energy: -153.430442 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -227.936236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.936236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.936236 (E_RNA) where: Base-Base interactions energy: -85.846 where: short stacking energy: -76.944 Base-Backbone interact. energy: -0.507 local terms energy: -141.583345 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -2.381 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -205.920218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.920218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.920218 (E_RNA) where: Base-Base interactions energy: -79.872 where: short stacking energy: -73.564 Base-Backbone interact. energy: -1.325 local terms energy: -124.722395 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -24.192 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: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -244.614036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.614036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.614036 (E_RNA) where: Base-Base interactions energy: -130.039 where: short stacking energy: -68.629 Base-Backbone interact. energy: -0.785 local terms energy: -113.789764 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: 5.130 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -609.628229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.628229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.628229 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -181.924 Base-Backbone interact. energy: 1.282 local terms energy: -215.797518 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -598.219237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.219237 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -174.902 Base-Backbone interact. energy: -1.080 local terms energy: -207.079229 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -342.224162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.224162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.224162 (E_RNA) where: Base-Base interactions energy: -168.755 where: short stacking energy: -129.399 Base-Backbone interact. energy: -0.348 local terms energy: -173.121291 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -477.561088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.561088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.561088 (E_RNA) where: Base-Base interactions energy: -272.507 where: short stacking energy: -165.510 Base-Backbone interact. energy: -2.565 local terms energy: -202.489446 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -469.309607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.309607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.309607 (E_RNA) where: Base-Base interactions energy: -297.299 where: short stacking energy: -148.289 Base-Backbone interact. energy: 0.469 local terms energy: -172.479868 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -29.044 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: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -469.970449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.970449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.970449 (E_RNA) where: Base-Base interactions energy: -306.810 where: short stacking energy: -142.900 Base-Backbone interact. energy: 1.988 local terms energy: -165.148024 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -404.947809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.947809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.947809 (E_RNA) where: Base-Base interactions energy: -242.625 where: short stacking energy: -116.462 Base-Backbone interact. energy: -0.612 local terms energy: -161.711202 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -19.733 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -249.372587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.372587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.372587 (E_RNA) where: Base-Base interactions energy: -90.949 where: short stacking energy: -87.637 Base-Backbone interact. energy: -0.294 local terms energy: -158.129912 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -14.498 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: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -225.261390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.261390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.261390 (E_RNA) where: Base-Base interactions energy: -92.758 where: short stacking energy: -86.133 Base-Backbone interact. energy: 0.152 local terms energy: -132.654963 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -192.618128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.618128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.618128 (E_RNA) where: Base-Base interactions energy: -69.916 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.494 local terms energy: -122.207968 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -635.889702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.889702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.889702 (E_RNA) where: Base-Base interactions energy: -417.114 where: short stacking energy: -189.414 Base-Backbone interact. energy: -0.599 local terms energy: -218.176996 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -51.445 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -625.681180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.681180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.681180 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -206.857 Base-Backbone interact. energy: -0.783 local terms energy: -222.266187 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -57.243 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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -530.890053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.890053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.890053 (E_RNA) where: Base-Base interactions energy: -324.101 where: short stacking energy: -189.916 Base-Backbone interact. energy: -2.478 local terms energy: -204.311167 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -356.148132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.148132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.148132 (E_RNA) where: Base-Base interactions energy: -183.258 where: short stacking energy: -125.463 Base-Backbone interact. energy: -0.237 local terms energy: -172.652733 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -463.018553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.018553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.018553 (E_RNA) where: Base-Base interactions energy: -283.171 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.527 local terms energy: -179.320031 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -420.929850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.929850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.929850 (E_RNA) where: Base-Base interactions energy: -252.115 where: short stacking energy: -128.115 Base-Backbone interact. energy: 4.419 local terms energy: -173.233795 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -365.315872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.315872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.315872 (E_RNA) where: Base-Base interactions energy: -202.032 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.604 local terms energy: -162.680317 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -21.102 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -246.649310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.649310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.649310 (E_RNA) where: Base-Base interactions energy: -94.142 where: short stacking energy: -87.652 Base-Backbone interact. energy: -1.084 local terms energy: -151.423167 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -220.125392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.125392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.125392 (E_RNA) where: Base-Base interactions energy: -86.096 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.594 local terms energy: -133.435656 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -232.420901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.420901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.420901 (E_RNA) where: Base-Base interactions energy: -99.937 where: short stacking energy: -85.275 Base-Backbone interact. energy: -0.426 local terms energy: -132.057523 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -13.707 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: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -646.964243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.964243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.964243 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -173.875 Base-Backbone interact. energy: 2.733 local terms energy: -217.315092 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -43.900 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: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -643.890428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.890428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.890428 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -203.204 Base-Backbone interact. energy: -0.618 local terms energy: -237.751955 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -59.488 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -524.262685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.262685 (E_RNA) where: Base-Base interactions energy: -325.508 where: short stacking energy: -177.416 Base-Backbone interact. energy: -1.234 local terms energy: -197.520509 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -515.773073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.773073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.773073 (E_RNA) where: Base-Base interactions energy: -325.768 where: short stacking energy: -169.314 Base-Backbone interact. energy: 2.063 local terms energy: -192.067760 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -326.701128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.701128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.701128 (E_RNA) where: Base-Base interactions energy: -182.130 where: short stacking energy: -89.099 Base-Backbone interact. energy: -1.698 local terms energy: -142.873236 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -400.733421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.733421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.733421 (E_RNA) where: Base-Base interactions energy: -232.991 where: short stacking energy: -115.949 Base-Backbone interact. energy: -1.349 local terms energy: -166.393065 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -32.610 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: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -416.384983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.384983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.384983 (E_RNA) where: Base-Base interactions energy: -238.946 where: short stacking energy: -118.067 Base-Backbone interact. energy: -1.143 local terms energy: -176.295833 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -245.825534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.825534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.825534 (E_RNA) where: Base-Base interactions energy: -91.087 where: short stacking energy: -78.365 Base-Backbone interact. energy: 0.552 local terms energy: -155.291148 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -209.154554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.154554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.154554 (E_RNA) where: Base-Base interactions energy: -78.139 where: short stacking energy: -58.242 Base-Backbone interact. energy: -1.007 local terms energy: -130.007981 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: 0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -204.062746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.062746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.062746 (E_RNA) where: Base-Base interactions energy: -94.970 where: short stacking energy: -66.112 Base-Backbone interact. energy: 6.065 local terms energy: -115.158041 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: 2.084 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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -649.481757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.481757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.481757 (E_RNA) where: Base-Base interactions energy: -443.190 where: short stacking energy: -180.849 Base-Backbone interact. energy: 0.127 local terms energy: -206.418624 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -637.515333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.515333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.515333 (E_RNA) where: Base-Base interactions energy: -409.210 where: short stacking energy: -201.179 Base-Backbone interact. energy: -1.984 local terms energy: -226.321339 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -55.077 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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -522.191149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.191149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.191149 (E_RNA) where: Base-Base interactions energy: -326.348 where: short stacking energy: -173.846 Base-Backbone interact. energy: 2.867 local terms energy: -198.710676 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -497.145264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.145264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.145264 (E_RNA) where: Base-Base interactions energy: -306.205 where: short stacking energy: -161.069 Base-Backbone interact. energy: -1.612 local terms energy: -189.328705 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -36.382 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: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -452.027941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.027941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.027941 (E_RNA) where: Base-Base interactions energy: -271.907 where: short stacking energy: -120.770 Base-Backbone interact. energy: -1.074 local terms energy: -179.047203 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -20.295 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: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -415.929312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.929312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.929312 (E_RNA) where: Base-Base interactions energy: -247.682 where: short stacking energy: -124.375 Base-Backbone interact. energy: 1.231 local terms energy: -169.478134 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -27.216 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: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -428.209898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.209898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.209898 (E_RNA) where: Base-Base interactions energy: -269.307 where: short stacking energy: -119.766 Base-Backbone interact. energy: -1.070 local terms energy: -157.833162 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -238.550473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.550473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.550473 (E_RNA) where: Base-Base interactions energy: -90.587 where: short stacking energy: -86.181 Base-Backbone interact. energy: 2.578 local terms energy: -150.541475 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -234.959841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.959841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.959841 (E_RNA) where: Base-Base interactions energy: -106.692 where: short stacking energy: -73.470 Base-Backbone interact. energy: -1.289 local terms energy: -126.978904 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -9.747 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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -206.498990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.498990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.498990 (E_RNA) where: Base-Base interactions energy: -70.700 where: short stacking energy: -57.736 Base-Backbone interact. energy: 0.697 local terms energy: -136.495500 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -649.461790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.461790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.461790 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -218.113 Base-Backbone interact. energy: -0.500 local terms energy: -211.911404 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -641.051301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.051301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.051301 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -193.867 Base-Backbone interact. energy: -0.666 local terms energy: -202.430968 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -552.658958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.658958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.658958 (E_RNA) where: Base-Base interactions energy: -334.796 where: short stacking energy: -164.415 Base-Backbone interact. energy: -3.026 local terms energy: -214.836890 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -47.673 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: 13 Temperature: 1.050000 Total energy: -469.777850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.777850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.777850 (E_RNA) where: Base-Base interactions energy: -282.841 where: short stacking energy: -146.445 Base-Backbone interact. energy: 0.264 local terms energy: -187.201404 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -480.490347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.490347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.490347 (E_RNA) where: Base-Base interactions energy: -300.194 where: short stacking energy: -129.737 Base-Backbone interact. energy: 1.814 local terms energy: -182.109911 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -506.412303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.412303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.412303 (E_RNA) where: Base-Base interactions energy: -341.447 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.208 local terms energy: -164.756914 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -366.705041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.705041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.705041 (E_RNA) where: Base-Base interactions energy: -221.968 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.880 local terms energy: -143.856699 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -13.523 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -215.523952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.523952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.523952 (E_RNA) where: Base-Base interactions energy: -99.292 where: short stacking energy: -91.692 Base-Backbone interact. energy: 0.066 local terms energy: -116.298070 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -216.463363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.463363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.463363 (E_RNA) where: Base-Base interactions energy: -85.672 where: short stacking energy: -84.072 Base-Backbone interact. energy: -0.271 local terms energy: -130.520276 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -10.568 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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -202.767646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.767646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.767646 (E_RNA) where: Base-Base interactions energy: -76.378 where: short stacking energy: -73.733 Base-Backbone interact. energy: -1.318 local terms energy: -125.072312 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: 4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -679.544531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.544531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.544531 (E_RNA) where: Base-Base interactions energy: -457.853 where: short stacking energy: -212.454 Base-Backbone interact. energy: -1.756 local terms energy: -219.936071 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -53.151 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: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -641.593014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.593014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.593014 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -199.801 Base-Backbone interact. energy: 5.314 local terms energy: -213.470547 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -547.935438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.935438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.935438 (E_RNA) where: Base-Base interactions energy: -331.304 where: short stacking energy: -178.416 Base-Backbone interact. energy: 1.458 local terms energy: -218.089453 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -490.587050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.587050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.587050 (E_RNA) where: Base-Base interactions energy: -294.641 where: short stacking energy: -146.320 Base-Backbone interact. energy: -2.413 local terms energy: -193.533382 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -35.516 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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -544.631035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.631035 (E_RNA) where: Base-Base interactions energy: -371.949 where: short stacking energy: -152.762 Base-Backbone interact. energy: 0.184 local terms energy: -172.866670 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -32.920 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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -429.058819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.058819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.058819 (E_RNA) where: Base-Base interactions energy: -288.285 where: short stacking energy: -134.683 Base-Backbone interact. energy: -2.728 local terms energy: -138.045962 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -27.159 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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -337.070080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.070080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.070080 (E_RNA) where: Base-Base interactions energy: -193.065 where: short stacking energy: -116.564 Base-Backbone interact. energy: 0.151 local terms energy: -144.156442 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -218.776680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.776680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.776680 (E_RNA) where: Base-Base interactions energy: -81.217 where: short stacking energy: -73.593 Base-Backbone interact. energy: 1.080 local terms energy: -138.638838 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -10.188 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -204.175865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.175865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.175865 (E_RNA) where: Base-Base interactions energy: -64.288 where: short stacking energy: -63.307 Base-Backbone interact. energy: -0.320 local terms energy: -139.567830 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -197.965673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.965673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.965673 (E_RNA) where: Base-Base interactions energy: -75.796 where: short stacking energy: -68.128 Base-Backbone interact. energy: -2.666 local terms energy: -119.504149 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -683.568418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.568418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.568418 (E_RNA) where: Base-Base interactions energy: -455.362 where: short stacking energy: -191.848 Base-Backbone interact. energy: -1.998 local terms energy: -226.208458 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -54.494 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -618.875749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.875749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.875749 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -194.926 Base-Backbone interact. energy: -0.707 local terms energy: -207.770561 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -558.915366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.915366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.915366 (E_RNA) where: Base-Base interactions energy: -358.618 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.439 local terms energy: -199.859051 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -612.049713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.049713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049713 (E_RNA) where: Base-Base interactions energy: -405.633 where: short stacking energy: -184.537 Base-Backbone interact. energy: -0.779 local terms energy: -205.637975 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -50.728 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -467.619805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.619805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.619805 (E_RNA) where: Base-Base interactions energy: -279.446 where: short stacking energy: -150.334 Base-Backbone interact. energy: -2.553 local terms energy: -185.619932 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -41.739 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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -408.502805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.502805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.502805 (E_RNA) where: Base-Base interactions energy: -251.024 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.563 local terms energy: -156.915274 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -28.653 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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -348.691953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.691953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.691953 (E_RNA) where: Base-Base interactions energy: -194.634 where: short stacking energy: -110.224 Base-Backbone interact. energy: -0.398 local terms energy: -153.660149 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -223.027449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.027449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.027449 (E_RNA) where: Base-Base interactions energy: -110.889 where: short stacking energy: -96.450 Base-Backbone interact. energy: 0.864 local terms energy: -113.002359 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -9.083 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: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -219.651725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.651725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.651725 (E_RNA) where: Base-Base interactions energy: -83.626 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.407 local terms energy: -135.619014 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: 0.093 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -204.382289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.382289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.382289 (E_RNA) where: Base-Base interactions energy: -86.903 where: short stacking energy: -68.854 Base-Backbone interact. energy: -0.652 local terms energy: -116.827074 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -1.084 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: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -678.678422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.678422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.678422 (E_RNA) where: Base-Base interactions energy: -444.619 where: short stacking energy: -199.344 Base-Backbone interact. energy: -1.414 local terms energy: -232.645376 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -54.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -647.059175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.059175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.059175 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -199.239 Base-Backbone interact. energy: 1.905 local terms energy: -224.401134 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -55.627 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: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -648.347438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.347438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.347438 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -190.935 Base-Backbone interact. energy: -0.260 local terms energy: -218.421677 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -53.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -541.977193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.977193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.977193 (E_RNA) where: Base-Base interactions energy: -343.259 where: short stacking energy: -153.497 Base-Backbone interact. energy: -2.983 local terms energy: -195.735068 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -492.815270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.815270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.815270 (E_RNA) where: Base-Base interactions energy: -292.863 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.928 local terms energy: -199.024277 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -39.191 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -409.243724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.243724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.243724 (E_RNA) where: Base-Base interactions energy: -262.671 where: short stacking energy: -131.757 Base-Backbone interact. energy: 3.546 local terms energy: -150.118626 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -21.321 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: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -372.261893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.261893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.261893 (E_RNA) where: Base-Base interactions energy: -196.358 where: short stacking energy: -113.188 Base-Backbone interact. energy: -0.448 local terms energy: -175.456034 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -25.645 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: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -260.955133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.955133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.955133 (E_RNA) where: Base-Base interactions energy: -127.703 where: short stacking energy: -96.837 Base-Backbone interact. energy: -1.905 local terms energy: -131.347084 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -12.375 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: 16 Temperature: 1.300000 Total energy: -241.958538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.958538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.958538 (E_RNA) where: Base-Base interactions energy: -85.349 where: short stacking energy: -82.027 Base-Backbone interact. energy: -0.519 local terms energy: -156.090458 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -207.944217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.944217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.944217 (E_RNA) where: Base-Base interactions energy: -75.445 where: short stacking energy: -45.717 Base-Backbone interact. energy: -1.086 local terms energy: -131.412925 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: 9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -682.904229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.904229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.904229 (E_RNA) where: Base-Base interactions energy: -471.464 where: short stacking energy: -207.694 Base-Backbone interact. energy: -2.034 local terms energy: -209.405792 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -665.461262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.461262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.461262 (E_RNA) where: Base-Base interactions energy: -447.995 where: short stacking energy: -202.034 Base-Backbone interact. energy: -0.168 local terms energy: -217.298014 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -643.430392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.430392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.430392 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -204.841 Base-Backbone interact. energy: -0.325 local terms energy: -205.923739 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -567.210564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.210564 (E_RNA) where: Base-Base interactions energy: -362.922 where: short stacking energy: -177.047 Base-Backbone interact. energy: -0.010 local terms energy: -204.279163 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -46.791 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -517.157681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.157681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.157681 (E_RNA) where: Base-Base interactions energy: -326.318 where: short stacking energy: -149.431 Base-Backbone interact. energy: -1.537 local terms energy: -189.302426 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -440.381609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.381609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.381609 (E_RNA) where: Base-Base interactions energy: -273.927 where: short stacking energy: -122.109 Base-Backbone interact. energy: -0.917 local terms energy: -165.537385 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -366.242592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.242592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.242592 (E_RNA) where: Base-Base interactions energy: -210.644 where: short stacking energy: -132.236 Base-Backbone interact. energy: 2.011 local terms energy: -157.610296 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -245.821038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.821038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.821038 (E_RNA) where: Base-Base interactions energy: -96.609 where: short stacking energy: -74.988 Base-Backbone interact. energy: 0.183 local terms energy: -149.395251 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -252.655187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.655187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.655187 (E_RNA) where: Base-Base interactions energy: -119.768 where: short stacking energy: -79.320 Base-Backbone interact. energy: 3.571 local terms energy: -136.457708 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -187.382670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.382670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.382670 (E_RNA) where: Base-Base interactions energy: -46.188 where: short stacking energy: -32.403 Base-Backbone interact. energy: -1.189 local terms energy: -140.005751 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -681.560162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.560162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.560162 (E_RNA) where: Base-Base interactions energy: -457.472 where: short stacking energy: -193.038 Base-Backbone interact. energy: -1.239 local terms energy: -222.849719 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -51.168 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: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -678.699742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.699742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.699742 (E_RNA) where: Base-Base interactions energy: -467.337 where: short stacking energy: -205.676 Base-Backbone interact. energy: -0.326 local terms energy: -211.036623 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -51.641 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: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -643.879927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.879927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.879927 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -193.891 Base-Backbone interact. energy: -0.733 local terms energy: -232.026160 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -561.772515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.772515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.772515 (E_RNA) where: Base-Base interactions energy: -360.053 where: short stacking energy: -173.240 Base-Backbone interact. energy: -1.297 local terms energy: -200.423182 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -41.898 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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -524.693509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.693509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.693509 (E_RNA) where: Base-Base interactions energy: -321.132 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.452 local terms energy: -203.109745 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -404.663486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.663486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.663486 (E_RNA) where: Base-Base interactions energy: -237.289 where: short stacking energy: -116.612 Base-Backbone interact. energy: 1.419 local terms energy: -168.793370 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -18.556 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: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -386.610063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.610063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.610063 (E_RNA) where: Base-Base interactions energy: -222.275 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.670 local terms energy: -163.665890 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -248.769092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.769092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.769092 (E_RNA) where: Base-Base interactions energy: -138.365 where: short stacking energy: -72.885 Base-Backbone interact. energy: -1.292 local terms energy: -109.112012 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: 10.757 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -236.468397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.468397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.468397 (E_RNA) where: Base-Base interactions energy: -92.619 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.112 local terms energy: -143.737193 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -26.967 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -192.515268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.515268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.515268 (E_RNA) where: Base-Base interactions energy: -55.363 where: short stacking energy: -36.044 Base-Backbone interact. energy: -1.908 local terms energy: -135.244284 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: 10.153 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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -679.199181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.199181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.199181 (E_RNA) where: Base-Base interactions energy: -462.068 where: short stacking energy: -197.228 Base-Backbone interact. energy: -0.498 local terms energy: -216.633237 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -655.521235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.521235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.521235 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -210.622 Base-Backbone interact. energy: -0.142 local terms energy: -227.264917 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -666.885839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.885839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.885839 (E_RNA) where: Base-Base interactions energy: -462.818 where: short stacking energy: -202.693 Base-Backbone interact. energy: 2.252 local terms energy: -206.319559 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -48.456 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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -554.313425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.313425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313425 (E_RNA) where: Base-Base interactions energy: -359.531 where: short stacking energy: -145.254 Base-Backbone interact. energy: -0.654 local terms energy: -194.128939 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -516.431976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.431976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.431976 (E_RNA) where: Base-Base interactions energy: -344.034 where: short stacking energy: -157.533 Base-Backbone interact. energy: 0.682 local terms energy: -173.079498 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -24.491 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: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -450.111068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.111068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.111068 (E_RNA) where: Base-Base interactions energy: -288.776 where: short stacking energy: -135.987 Base-Backbone interact. energy: 1.352 local terms energy: -162.687134 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -22.706 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: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -378.258030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.258030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.258030 (E_RNA) where: Base-Base interactions energy: -229.110 where: short stacking energy: -119.415 Base-Backbone interact. energy: -1.591 local terms energy: -147.557318 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -277.406894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.406894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.406894 (E_RNA) where: Base-Base interactions energy: -127.190 where: short stacking energy: -77.677 Base-Backbone interact. energy: -0.035 local terms energy: -150.182522 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -209.169042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.169042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.169042 (E_RNA) where: Base-Base interactions energy: -82.789 where: short stacking energy: -72.130 Base-Backbone interact. energy: -0.500 local terms energy: -125.880341 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -212.130834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.130834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.130834 (E_RNA) where: Base-Base interactions energy: -88.970 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.653 local terms energy: -122.508322 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -697.454379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.454379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.454379 (E_RNA) where: Base-Base interactions energy: -468.880 where: short stacking energy: -213.583 Base-Backbone interact. energy: -1.761 local terms energy: -226.813301 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -61.967 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: 20 Temperature: 0.950000 Total energy: -639.769646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.769646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.769646 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -201.627 Base-Backbone interact. energy: 0.537 local terms energy: -218.616324 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -660.254494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.254494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.254494 (E_RNA) where: Base-Base interactions energy: -449.762 where: short stacking energy: -189.966 Base-Backbone interact. energy: 4.259 local terms energy: -214.751984 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -42.119 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: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -564.563454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.563454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563454 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -166.163 Base-Backbone interact. energy: 3.415 local terms energy: -188.243354 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -43.110 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: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -448.685490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.685490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.685490 (E_RNA) where: Base-Base interactions energy: -277.954 where: short stacking energy: -135.073 Base-Backbone interact. energy: 0.767 local terms energy: -171.498926 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -507.008056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.008056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.008056 (E_RNA) where: Base-Base interactions energy: -322.168 where: short stacking energy: -151.921 Base-Backbone interact. energy: -1.845 local terms energy: -182.995253 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -300.914915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.914915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.914915 (E_RNA) where: Base-Base interactions energy: -149.344 where: short stacking energy: -93.642 Base-Backbone interact. energy: 2.480 local terms energy: -154.050880 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -319.748610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.748610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.748610 (E_RNA) where: Base-Base interactions energy: -170.149 where: short stacking energy: -85.582 Base-Backbone interact. energy: -1.065 local terms energy: -148.534754 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -224.135373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.135373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.135373 (E_RNA) where: Base-Base interactions energy: -94.837 where: short stacking energy: -76.698 Base-Backbone interact. energy: 0.261 local terms energy: -129.559980 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -194.494088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.494088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.494088 (E_RNA) where: Base-Base interactions energy: -70.015 where: short stacking energy: -49.839 Base-Backbone interact. energy: -0.379 local terms energy: -124.099533 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: 2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -688.182229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.182229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.182229 (E_RNA) where: Base-Base interactions energy: -468.653 where: short stacking energy: -206.649 Base-Backbone interact. energy: -1.245 local terms energy: -218.284365 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -56.047 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -659.741515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.741515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.741515 (E_RNA) where: Base-Base interactions energy: -451.174 where: short stacking energy: -197.863 Base-Backbone interact. energy: 1.022 local terms energy: -209.589418 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -644.188445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.188445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.188445 (E_RNA) where: Base-Base interactions energy: -414.965 where: short stacking energy: -194.921 Base-Backbone interact. energy: -0.508 local terms energy: -228.715656 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -558.527066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.527066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527066 (E_RNA) where: Base-Base interactions energy: -364.612 where: short stacking energy: -163.732 Base-Backbone interact. energy: -1.717 local terms energy: -192.198775 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -42.758 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -515.116031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.116031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.116031 (E_RNA) where: Base-Base interactions energy: -348.180 where: short stacking energy: -160.023 Base-Backbone interact. energy: 3.785 local terms energy: -170.721231 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -513.755696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.755696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.755696 (E_RNA) where: Base-Base interactions energy: -332.390 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.842 local terms energy: -180.524171 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -37.378 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -329.290536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.290536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.290536 (E_RNA) where: Base-Base interactions energy: -186.602 where: short stacking energy: -108.435 Base-Backbone interact. energy: -0.881 local terms energy: -141.807791 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -332.224463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.224463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.224463 (E_RNA) where: Base-Base interactions energy: -171.915 where: short stacking energy: -93.629 Base-Backbone interact. energy: -0.667 local terms energy: -159.641779 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -219.177366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.177366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.177366 (E_RNA) where: Base-Base interactions energy: -80.617 where: short stacking energy: -79.679 Base-Backbone interact. energy: -0.988 local terms energy: -137.572093 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -212.766677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.766677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.766677 (E_RNA) where: Base-Base interactions energy: -85.336 where: short stacking energy: -80.257 Base-Backbone interact. energy: -0.267 local terms energy: -127.164015 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: 2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -708.838846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.838846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.838846 (E_RNA) where: Base-Base interactions energy: -485.135 where: short stacking energy: -205.655 Base-Backbone interact. energy: -2.268 local terms energy: -221.435990 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -649.416785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.416785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.416785 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -191.052 Base-Backbone interact. energy: -0.346 local terms energy: -205.022921 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -44.508 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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -657.227335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.227335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.227335 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -210.100 Base-Backbone interact. energy: -1.016 local terms energy: -220.794453 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -55.584 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: 22 Temperature: 1.050000 Total energy: -537.896627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.896627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.896627 (E_RNA) where: Base-Base interactions energy: -352.517 where: short stacking energy: -159.915 Base-Backbone interact. energy: 1.092 local terms energy: -186.471554 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -44.121 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: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -568.653409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.653409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653409 (E_RNA) where: Base-Base interactions energy: -364.664 where: short stacking energy: -185.287 Base-Backbone interact. energy: -0.560 local terms energy: -203.429516 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -491.801144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.801144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.801144 (E_RNA) where: Base-Base interactions energy: -306.074 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.988 local terms energy: -184.738864 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -340.970568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.970568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.970568 (E_RNA) where: Base-Base interactions energy: -201.020 where: short stacking energy: -94.883 Base-Backbone interact. energy: -2.145 local terms energy: -137.805446 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -9.961 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: 22 Temperature: 1.250000 Total energy: -300.991000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.991000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.991000 (E_RNA) where: Base-Base interactions energy: -153.712 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.610 local terms energy: -146.668503 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -240.103171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.103171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.103171 (E_RNA) where: Base-Base interactions energy: -96.380 where: short stacking energy: -74.559 Base-Backbone interact. energy: -0.563 local terms energy: -143.159964 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -209.261966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.261966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.261966 (E_RNA) where: Base-Base interactions energy: -93.385 where: short stacking energy: -67.597 Base-Backbone interact. energy: 1.045 local terms energy: -116.921116 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: 2.392 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: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -696.486970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.486970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.486970 (E_RNA) where: Base-Base interactions energy: -468.432 where: short stacking energy: -211.836 Base-Backbone interact. energy: -1.214 local terms energy: -226.840944 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -57.399 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -652.527299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.527299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.527299 (E_RNA) where: Base-Base interactions energy: -445.983 where: short stacking energy: -200.805 Base-Backbone interact. energy: -1.103 local terms energy: -205.441379 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -49.333 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: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -625.853653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.853653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.853653 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -179.731 Base-Backbone interact. energy: -0.792 local terms energy: -214.811533 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -549.227616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.227616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.227616 (E_RNA) where: Base-Base interactions energy: -359.468 where: short stacking energy: -183.220 Base-Backbone interact. energy: -0.573 local terms energy: -189.186885 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -46.053 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: 23 Temperature: 1.100000 Total energy: -556.143942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.143942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143942 (E_RNA) where: Base-Base interactions energy: -365.605 where: short stacking energy: -161.689 Base-Backbone interact. energy: 0.098 local terms energy: -190.636583 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -45.470 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: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -513.686320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.686320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.686320 (E_RNA) where: Base-Base interactions energy: -328.791 where: short stacking energy: -140.104 Base-Backbone interact. energy: 3.661 local terms energy: -188.556070 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -351.473609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.473609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.473609 (E_RNA) where: Base-Base interactions energy: -198.394 where: short stacking energy: -97.748 Base-Backbone interact. energy: 1.931 local terms energy: -155.009992 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -286.570536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.570536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.570536 (E_RNA) where: Base-Base interactions energy: -131.881 where: short stacking energy: -70.414 Base-Backbone interact. energy: -1.120 local terms energy: -153.569575 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -7.524 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -256.546629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.546629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.546629 (E_RNA) where: Base-Base interactions energy: -132.308 where: short stacking energy: -95.292 Base-Backbone interact. energy: -0.810 local terms energy: -123.428881 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -235.987130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.987130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.987130 (E_RNA) where: Base-Base interactions energy: -101.002 where: short stacking energy: -75.455 Base-Backbone interact. energy: -0.411 local terms energy: -134.573765 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -690.969125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.969125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.969125 (E_RNA) where: Base-Base interactions energy: -482.579 where: short stacking energy: -227.209 Base-Backbone interact. energy: -0.562 local terms energy: -207.828132 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -52.032 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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -661.846476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.846476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.846476 (E_RNA) where: Base-Base interactions energy: -438.195 where: short stacking energy: -207.588 Base-Backbone interact. energy: 0.837 local terms energy: -224.488990 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -635.202825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.202825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.202825 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -201.417 Base-Backbone interact. energy: -0.721 local terms energy: -228.704259 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -570.955278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.955278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.955278 (E_RNA) where: Base-Base interactions energy: -367.651 where: short stacking energy: -195.579 Base-Backbone interact. energy: -1.079 local terms energy: -202.225020 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -47.122 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: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -536.960206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.960206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.960206 (E_RNA) where: Base-Base interactions energy: -344.986 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.490 local terms energy: -191.484220 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -39.899 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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -530.218649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.218649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.218649 (E_RNA) where: Base-Base interactions energy: -354.912 where: short stacking energy: -162.128 Base-Backbone interact. energy: -1.198 local terms energy: -174.109362 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -40.075 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -396.100455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.100455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.100455 (E_RNA) where: Base-Base interactions energy: -238.303 where: short stacking energy: -121.615 Base-Backbone interact. energy: 0.109 local terms energy: -157.907083 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -300.356890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.356890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.356890 (E_RNA) where: Base-Base interactions energy: -160.534 where: short stacking energy: -83.133 Base-Backbone interact. energy: 0.387 local terms energy: -140.209742 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -9.812 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: 24 Temperature: 1.300000 Total energy: -234.297867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.297867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.297867 (E_RNA) where: Base-Base interactions energy: -118.213 where: short stacking energy: -76.807 Base-Backbone interact. energy: -1.224 local terms energy: -114.861500 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -251.557753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.557753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.557753 (E_RNA) where: Base-Base interactions energy: -114.220 where: short stacking energy: -71.373 Base-Backbone interact. energy: -0.200 local terms energy: -137.137374 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -701.761914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.761914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.761914 (E_RNA) where: Base-Base interactions energy: -486.483 where: short stacking energy: -226.415 Base-Backbone interact. energy: 0.935 local terms energy: -216.213902 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -52.882 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -682.179709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.179709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.179709 (E_RNA) where: Base-Base interactions energy: -457.250 where: short stacking energy: -204.096 Base-Backbone interact. energy: -0.625 local terms energy: -224.304635 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -60.097 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: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -660.824993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.824993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.824993 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -217.588 Base-Backbone interact. energy: -0.748 local terms energy: -228.607338 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -554.829603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.829603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.829603 (E_RNA) where: Base-Base interactions energy: -350.767 where: short stacking energy: -196.350 Base-Backbone interact. energy: -1.542 local terms energy: -202.520867 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -568.428655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.428655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.428655 (E_RNA) where: Base-Base interactions energy: -368.102 where: short stacking energy: -161.833 Base-Backbone interact. energy: 0.227 local terms energy: -200.554259 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -41.148 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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -515.268843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.268843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.268843 (E_RNA) where: Base-Base interactions energy: -333.760 where: short stacking energy: -156.181 Base-Backbone interact. energy: -1.057 local terms energy: -180.451917 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -32.372 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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -362.883487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.883487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.883487 (E_RNA) where: Base-Base interactions energy: -212.294 where: short stacking energy: -102.145 Base-Backbone interact. energy: -1.289 local terms energy: -149.300485 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -18.367 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: 25 Temperature: 1.250000 Total energy: -350.487601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.487601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.487601 (E_RNA) where: Base-Base interactions energy: -197.577 where: short stacking energy: -91.770 Base-Backbone interact. energy: -2.548 local terms energy: -150.362760 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -10.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -243.869088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.869088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.869088 (E_RNA) where: Base-Base interactions energy: -99.606 where: short stacking energy: -85.980 Base-Backbone interact. energy: 0.069 local terms energy: -144.332011 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -190.990683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.990683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.990683 (E_RNA) where: Base-Base interactions energy: -68.837 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.443 local terms energy: -121.710449 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: 2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -699.454129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.454129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.454129 (E_RNA) where: Base-Base interactions energy: -468.713 where: short stacking energy: -202.337 Base-Backbone interact. energy: -1.943 local terms energy: -228.797750 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -64.153 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -654.235694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.235694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.235694 (E_RNA) where: Base-Base interactions energy: -456.586 where: short stacking energy: -198.093 Base-Backbone interact. energy: -0.562 local terms energy: -197.087900 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -47.466 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -644.711967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.711967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.711967 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -189.089 Base-Backbone interact. energy: -0.391 local terms energy: -223.031947 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -552.429096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.429096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.429096 (E_RNA) where: Base-Base interactions energy: -351.592 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.250 local terms energy: -200.587392 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -48.508 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: 26 Temperature: 1.100000 Total energy: -625.033259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.033259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.033259 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -196.613 Base-Backbone interact. energy: -0.610 local terms energy: -202.927688 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -541.061816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.061816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.061816 (E_RNA) where: Base-Base interactions energy: -355.065 where: short stacking energy: -155.848 Base-Backbone interact. energy: -2.391 local terms energy: -183.606151 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -356.695138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.695138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.695138 (E_RNA) where: Base-Base interactions energy: -202.774 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.653 local terms energy: -153.267729 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -331.667252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.667252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.667252 (E_RNA) where: Base-Base interactions energy: -179.485 where: short stacking energy: -92.757 Base-Backbone interact. energy: 1.948 local terms energy: -154.130026 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -20.757 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: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -219.534544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.534544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.534544 (E_RNA) where: Base-Base interactions energy: -87.328 where: short stacking energy: -72.099 Base-Backbone interact. energy: -0.966 local terms energy: -131.240383 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -12.682 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -220.531041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.531041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.531041 (E_RNA) where: Base-Base interactions energy: -81.985 where: short stacking energy: -66.217 Base-Backbone interact. energy: -0.398 local terms energy: -138.148468 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -714.083601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.083601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.083601 (E_RNA) where: Base-Base interactions energy: -481.991 where: short stacking energy: -211.045 Base-Backbone interact. energy: -0.310 local terms energy: -231.782655 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -646.630771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.630771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.630771 (E_RNA) where: Base-Base interactions energy: -446.621 where: short stacking energy: -196.063 Base-Backbone interact. energy: -0.368 local terms energy: -199.642163 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -648.285195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.285195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.285195 (E_RNA) where: Base-Base interactions energy: -437.531 where: short stacking energy: -210.244 Base-Backbone interact. energy: -1.206 local terms energy: -209.548544 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -625.167028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.167028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.167028 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -186.742 Base-Backbone interact. energy: -0.349 local terms energy: -211.300822 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -501.512788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.512788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.512788 (E_RNA) where: Base-Base interactions energy: -311.991 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.518 local terms energy: -189.003558 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -31.287 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: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -520.362981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.362981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.362981 (E_RNA) where: Base-Base interactions energy: -344.343 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.252 local terms energy: -175.767552 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -34.325 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: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -366.608894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.608894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.608894 (E_RNA) where: Base-Base interactions energy: -209.796 where: short stacking energy: -119.469 Base-Backbone interact. energy: -0.042 local terms energy: -156.770598 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -24.249 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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -320.270816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.270816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.270816 (E_RNA) where: Base-Base interactions energy: -179.051 where: short stacking energy: -94.623 Base-Backbone interact. energy: 0.801 local terms energy: -142.020289 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -210.482669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.482669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.482669 (E_RNA) where: Base-Base interactions energy: -74.563 where: short stacking energy: -73.144 Base-Backbone interact. energy: -0.514 local terms energy: -135.405977 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -182.681035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.681035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.681035 (E_RNA) where: Base-Base interactions energy: -63.478 where: short stacking energy: -58.815 Base-Backbone interact. energy: -0.819 local terms energy: -118.383423 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -688.441761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.441761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.441761 (E_RNA) where: Base-Base interactions energy: -463.033 where: short stacking energy: -203.615 Base-Backbone interact. energy: -1.168 local terms energy: -224.240677 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -58.189 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -663.901100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.901100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.901100 (E_RNA) where: Base-Base interactions energy: -461.795 where: short stacking energy: -206.589 Base-Backbone interact. energy: -0.874 local terms energy: -201.231983 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -656.761187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.761187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.761187 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -199.938 Base-Backbone interact. energy: -1.072 local terms energy: -214.462538 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -53.924 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -623.119972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.119972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.119972 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -177.832 Base-Backbone interact. energy: -2.142 local terms energy: -204.866713 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -49.662 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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -555.839106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.839106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839106 (E_RNA) where: Base-Base interactions energy: -348.317 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.820 local terms energy: -206.702661 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -484.872084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.872084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.872084 (E_RNA) where: Base-Base interactions energy: -312.307 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.832 local terms energy: -171.733192 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -30.838 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: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -409.885193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.885193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.885193 (E_RNA) where: Base-Base interactions energy: -243.597 where: short stacking energy: -122.020 Base-Backbone interact. energy: -0.987 local terms energy: -165.301719 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -23.098 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: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -360.224727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.224727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.224727 (E_RNA) where: Base-Base interactions energy: -199.816 where: short stacking energy: -82.922 Base-Backbone interact. energy: 1.707 local terms energy: -162.115498 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -21.469 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -210.678593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.678593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.678593 (E_RNA) where: Base-Base interactions energy: -65.611 where: short stacking energy: -53.995 Base-Backbone interact. energy: -0.991 local terms energy: -144.077016 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -221.308869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.308869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.308869 (E_RNA) where: Base-Base interactions energy: -117.034 where: short stacking energy: -68.923 Base-Backbone interact. energy: -0.334 local terms energy: -103.940072 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -21.770 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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -686.199721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.199721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.199721 (E_RNA) where: Base-Base interactions energy: -459.786 where: short stacking energy: -205.711 Base-Backbone interact. energy: -0.023 local terms energy: -226.390311 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -58.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -645.571851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.571851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.571851 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -185.169 Base-Backbone interact. energy: 0.202 local terms energy: -222.482098 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -54.486 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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -638.499797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.499797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.499797 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -193.358 Base-Backbone interact. energy: -1.249 local terms energy: -202.637320 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -644.887382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.887382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.887382 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -209.657 Base-Backbone interact. energy: 0.535 local terms energy: -207.894370 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -553.919316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.919316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919316 (E_RNA) where: Base-Base interactions energy: -362.579 where: short stacking energy: -146.627 Base-Backbone interact. energy: -1.459 local terms energy: -189.881743 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -31.663 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -536.725765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.725765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.725765 (E_RNA) where: Base-Base interactions energy: -353.694 where: short stacking energy: -157.195 Base-Backbone interact. energy: -2.882 local terms energy: -180.149614 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -494.132236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.132236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.132236 (E_RNA) where: Base-Base interactions energy: -305.428 where: short stacking energy: -150.083 Base-Backbone interact. energy: -1.008 local terms energy: -187.695668 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -40.196 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -360.321909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.321909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.321909 (E_RNA) where: Base-Base interactions energy: -204.111 where: short stacking energy: -111.834 Base-Backbone interact. energy: -1.076 local terms energy: -155.134271 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -19.106 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -223.486242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.486242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.486242 (E_RNA) where: Base-Base interactions energy: -93.015 where: short stacking energy: -76.362 Base-Backbone interact. energy: -1.551 local terms energy: -128.920975 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: 0.173 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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -202.777683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.777683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.777683 (E_RNA) where: Base-Base interactions energy: -84.691 where: short stacking energy: -67.911 Base-Backbone interact. energy: 0.404 local terms energy: -118.490836 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -3.821 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: 30 Temperature: 0.900000 Total energy: -675.015734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.015734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.015734 (E_RNA) where: Base-Base interactions energy: -453.077 where: short stacking energy: -211.076 Base-Backbone interact. energy: -1.109 local terms energy: -220.829377 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -58.411 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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -641.441282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.441282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.441282 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -204.752 Base-Backbone interact. energy: -0.776 local terms energy: -216.367974 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -52.694 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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -650.082822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.082822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.082822 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -209.343 Base-Backbone interact. energy: -1.749 local terms energy: -211.531672 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -639.867104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.867104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.867104 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -187.853 Base-Backbone interact. energy: 0.085 local terms energy: -207.790388 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -47.815 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -567.133340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.133340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133340 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -172.270 Base-Backbone interact. energy: -1.011 local terms energy: -185.516711 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -546.756141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.756141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756141 (E_RNA) where: Base-Base interactions energy: -356.463 where: short stacking energy: -155.425 Base-Backbone interact. energy: -1.824 local terms energy: -188.469202 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -43.362 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: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -465.104185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.104185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.104185 (E_RNA) where: Base-Base interactions energy: -282.431 where: short stacking energy: -131.607 Base-Backbone interact. energy: -1.107 local terms energy: -181.566205 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -30.251 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: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -357.228500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.228500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.228500 (E_RNA) where: Base-Base interactions energy: -209.770 where: short stacking energy: -122.671 Base-Backbone interact. energy: -1.020 local terms energy: -146.438208 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -222.720233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.720233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.720233 (E_RNA) where: Base-Base interactions energy: -94.143 where: short stacking energy: -79.568 Base-Backbone interact. energy: 1.730 local terms energy: -130.307194 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -194.224610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.224610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.224610 (E_RNA) where: Base-Base interactions energy: -71.428 where: short stacking energy: -54.785 Base-Backbone interact. energy: 0.655 local terms energy: -123.451274 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -673.056395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.056395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.056395 (E_RNA) where: Base-Base interactions energy: -446.275 where: short stacking energy: -204.805 Base-Backbone interact. energy: -2.502 local terms energy: -224.280083 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -56.857 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -639.440440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.440440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.440440 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -180.778 Base-Backbone interact. energy: -2.020 local terms energy: -206.314565 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -618.736155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.736155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.736155 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -184.694 Base-Backbone interact. energy: 0.265 local terms energy: -212.332583 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -44.884 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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -641.740272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.740272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.740272 (E_RNA) where: Base-Base interactions energy: -444.934 where: short stacking energy: -196.994 Base-Backbone interact. energy: -0.514 local terms energy: -196.291862 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -571.498234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.498234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.498234 (E_RNA) where: Base-Base interactions energy: -379.872 where: short stacking energy: -182.201 Base-Backbone interact. energy: 0.415 local terms energy: -192.040317 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -542.192122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.192122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.192122 (E_RNA) where: Base-Base interactions energy: -349.229 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.511 local terms energy: -192.452305 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -467.931714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.931714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.931714 (E_RNA) where: Base-Base interactions energy: -303.632 where: short stacking energy: -142.206 Base-Backbone interact. energy: -2.431 local terms energy: -161.868804 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -339.097931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.097931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.097931 (E_RNA) where: Base-Base interactions energy: -184.581 where: short stacking energy: -98.201 Base-Backbone interact. energy: -2.306 local terms energy: -152.210870 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -214.861828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.861828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.861828 (E_RNA) where: Base-Base interactions energy: -79.804 where: short stacking energy: -63.294 Base-Backbone interact. energy: -1.487 local terms energy: -133.570585 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: 2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -195.687844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.687844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.687844 (E_RNA) where: Base-Base interactions energy: -71.571 where: short stacking energy: -58.120 Base-Backbone interact. energy: -1.048 local terms energy: -123.068868 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: 3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -677.366076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.366076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.366076 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -210.203 Base-Backbone interact. energy: -1.390 local terms energy: -230.786756 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -60.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -649.681615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.681615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.681615 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -181.230 Base-Backbone interact. energy: -0.705 local terms energy: -225.788985 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -678.541149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.541149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.541149 (E_RNA) where: Base-Base interactions energy: -468.595 where: short stacking energy: -202.789 Base-Backbone interact. energy: 1.162 local terms energy: -211.107893 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -641.328247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.328247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.328247 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -203.910 Base-Backbone interact. energy: -1.402 local terms energy: -212.888278 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -57.465 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -574.222754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.222754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.222754 (E_RNA) where: Base-Base interactions energy: -367.411 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.755 local terms energy: -206.056569 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -47.761 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -535.485799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.485799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.485799 (E_RNA) where: Base-Base interactions energy: -342.657 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.437 local terms energy: -192.392569 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -478.723903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.723903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.723903 (E_RNA) where: Base-Base interactions energy: -297.906 where: short stacking energy: -131.991 Base-Backbone interact. energy: 0.176 local terms energy: -180.993464 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -322.789817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.789817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.789817 (E_RNA) where: Base-Base interactions energy: -165.159 where: short stacking energy: -103.151 Base-Backbone interact. energy: -1.318 local terms energy: -156.312719 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -227.706217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.706217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.706217 (E_RNA) where: Base-Base interactions energy: -103.741 where: short stacking energy: -65.964 Base-Backbone interact. energy: -0.263 local terms energy: -123.701944 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -185.510289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.510289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.510289 (E_RNA) where: Base-Base interactions energy: -73.986 where: short stacking energy: -58.892 Base-Backbone interact. energy: -1.230 local terms energy: -110.293990 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: 6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -664.449460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.449460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.449460 (E_RNA) where: Base-Base interactions energy: -453.869 where: short stacking energy: -191.358 Base-Backbone interact. energy: -2.082 local terms energy: -208.498279 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -693.862936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.862936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.862936 (E_RNA) where: Base-Base interactions energy: -477.977 where: short stacking energy: -210.161 Base-Backbone interact. energy: 0.863 local terms energy: -216.749118 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -638.854775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.854775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.854775 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -193.656 Base-Backbone interact. energy: -1.153 local terms energy: -211.277021 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -642.004582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.004582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.004582 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -190.431 Base-Backbone interact. energy: -1.404 local terms energy: -232.410017 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -59.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -592.315304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.315304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.315304 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -179.053 Base-Backbone interact. energy: -0.125 local terms energy: -194.391595 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -581.931385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.931385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931385 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -178.464 Base-Backbone interact. energy: -0.634 local terms energy: -184.990423 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -505.308824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.308824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.308824 (E_RNA) where: Base-Base interactions energy: -312.835 where: short stacking energy: -130.901 Base-Backbone interact. energy: -3.207 local terms energy: -189.267531 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -342.888013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.888013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.888013 (E_RNA) where: Base-Base interactions energy: -208.014 where: short stacking energy: -122.159 Base-Backbone interact. energy: -0.115 local terms energy: -134.759386 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -207.771212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.771212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.771212 (E_RNA) where: Base-Base interactions energy: -84.828 where: short stacking energy: -66.454 Base-Backbone interact. energy: -1.588 local terms energy: -121.354834 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: 3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -199.298468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.298468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.298468 (E_RNA) where: Base-Base interactions energy: -80.466 where: short stacking energy: -77.140 Base-Backbone interact. energy: -1.167 local terms energy: -117.665383 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -706.973113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.973113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.973113 (E_RNA) where: Base-Base interactions energy: -477.038 where: short stacking energy: -219.215 Base-Backbone interact. energy: -1.007 local terms energy: -228.928589 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -669.686075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.686075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.686075 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -207.177 Base-Backbone interact. energy: 2.243 local terms energy: -225.579914 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -62.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -634.046939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.046939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.046939 (E_RNA) where: Base-Base interactions energy: -410.346 where: short stacking energy: -190.713 Base-Backbone interact. energy: -0.817 local terms energy: -222.883880 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -643.183913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.183913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.183913 (E_RNA) where: Base-Base interactions energy: -435.780 where: short stacking energy: -174.967 Base-Backbone interact. energy: -1.055 local terms energy: -206.348913 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -48.355 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: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -604.477763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.477763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477763 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -195.842 Base-Backbone interact. energy: -0.838 local terms energy: -202.729286 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -60.202 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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -542.713032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.713032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.713032 (E_RNA) where: Base-Base interactions energy: -361.540 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.420 local terms energy: -180.752964 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -478.118516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.118516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.118516 (E_RNA) where: Base-Base interactions energy: -303.114 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.342 local terms energy: -174.661614 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -304.534633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.534633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.534633 (E_RNA) where: Base-Base interactions energy: -163.420 where: short stacking energy: -97.506 Base-Backbone interact. energy: 0.780 local terms energy: -141.894172 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -234.830703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.830703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.830703 (E_RNA) where: Base-Base interactions energy: -117.971 where: short stacking energy: -74.596 Base-Backbone interact. energy: 2.727 local terms energy: -119.585926 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -209.582295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.582295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.582295 (E_RNA) where: Base-Base interactions energy: -78.194 where: short stacking energy: -57.649 Base-Backbone interact. energy: 3.439 local terms energy: -134.827337 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -726.091735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.091735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.091735 (E_RNA) where: Base-Base interactions energy: -491.780 where: short stacking energy: -223.187 Base-Backbone interact. energy: -0.500 local terms energy: -233.812089 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -672.876655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.876655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.876655 (E_RNA) where: Base-Base interactions energy: -450.150 where: short stacking energy: -213.354 Base-Backbone interact. energy: -0.678 local terms energy: -222.048841 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -650.427525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.427525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.427525 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -210.145 Base-Backbone interact. energy: -0.804 local terms energy: -228.253699 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -57.123 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -674.965516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.965516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.965516 (E_RNA) where: Base-Base interactions energy: -453.443 where: short stacking energy: -198.406 Base-Backbone interact. energy: -1.276 local terms energy: -220.246048 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -609.433231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.433231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.433231 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -183.216 Base-Backbone interact. energy: -0.411 local terms energy: -211.608068 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -528.393805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.393805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.393805 (E_RNA) where: Base-Base interactions energy: -337.393 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.335 local terms energy: -190.665529 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -40.052 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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -484.131842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.131842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.131842 (E_RNA) where: Base-Base interactions energy: -304.663 where: short stacking energy: -149.992 Base-Backbone interact. energy: 2.250 local terms energy: -181.718470 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -30.904 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -359.921030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.921030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.921030 (E_RNA) where: Base-Base interactions energy: -221.264 where: short stacking energy: -121.766 Base-Backbone interact. energy: 2.003 local terms energy: -140.660483 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -208.436218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.436218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.436218 (E_RNA) where: Base-Base interactions energy: -76.201 where: short stacking energy: -73.703 Base-Backbone interact. energy: 0.213 local terms energy: -132.447776 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -198.321984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.321984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.321984 (E_RNA) where: Base-Base interactions energy: -77.807 where: short stacking energy: -66.137 Base-Backbone interact. energy: 0.091 local terms energy: -120.605903 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -19.728 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: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -710.573057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.573057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.573057 (E_RNA) where: Base-Base interactions energy: -481.409 where: short stacking energy: -220.254 Base-Backbone interact. energy: 2.822 local terms energy: -231.985978 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -62.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -679.324825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.324825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.324825 (E_RNA) where: Base-Base interactions energy: -451.927 where: short stacking energy: -214.534 Base-Backbone interact. energy: -1.864 local terms energy: -225.533510 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -692.471746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.471746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.471746 (E_RNA) where: Base-Base interactions energy: -476.283 where: short stacking energy: -201.824 Base-Backbone interact. energy: -1.067 local terms energy: -215.121985 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -55.034 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -618.185236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.185236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.185236 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -199.170 Base-Backbone interact. energy: 2.263 local terms energy: -203.766464 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -52.023 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: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -595.217699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.217699 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -175.605 Base-Backbone interact. energy: -0.511 local terms energy: -195.399817 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -44.654 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: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -515.252416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.252416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.252416 (E_RNA) where: Base-Base interactions energy: -333.725 where: short stacking energy: -136.976 Base-Backbone interact. energy: 0.885 local terms energy: -182.412869 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -498.590542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.590542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.590542 (E_RNA) where: Base-Base interactions energy: -312.887 where: short stacking energy: -167.155 Base-Backbone interact. energy: 1.884 local terms energy: -187.587131 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -323.087918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.087918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.087918 (E_RNA) where: Base-Base interactions energy: -180.351 where: short stacking energy: -103.885 Base-Backbone interact. energy: 1.234 local terms energy: -143.970330 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -14.946 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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -251.970704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.970704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.970704 (E_RNA) where: Base-Base interactions energy: -116.733 where: short stacking energy: -78.387 Base-Backbone interact. energy: 0.237 local terms energy: -135.474674 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -191.046646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.046646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.046646 (E_RNA) where: Base-Base interactions energy: -63.821 where: short stacking energy: -54.191 Base-Backbone interact. energy: -0.903 local terms energy: -126.322453 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: 10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -709.936066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.936066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.936066 (E_RNA) where: Base-Base interactions energy: -483.353 where: short stacking energy: -217.788 Base-Backbone interact. energy: -0.416 local terms energy: -226.167939 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -58.153 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -696.958191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.958191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.958191 (E_RNA) where: Base-Base interactions energy: -483.504 where: short stacking energy: -217.461 Base-Backbone interact. energy: 2.066 local terms energy: -215.519966 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -662.843066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.843066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.843066 (E_RNA) where: Base-Base interactions energy: -444.650 where: short stacking energy: -217.706 Base-Backbone interact. energy: 1.693 local terms energy: -219.886271 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -63.918 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -631.485689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.485689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.485689 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -195.655 Base-Backbone interact. energy: -0.171 local terms energy: -215.714110 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -52.536 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: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -611.631153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.631153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.631153 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -191.970 Base-Backbone interact. energy: -0.830 local terms energy: -205.231905 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -49.255 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -539.385248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.385248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.385248 (E_RNA) where: Base-Base interactions energy: -360.708 where: short stacking energy: -154.529 Base-Backbone interact. energy: 2.174 local terms energy: -180.850932 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -500.785356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.785356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.785356 (E_RNA) where: Base-Base interactions energy: -288.750 where: short stacking energy: -145.069 Base-Backbone interact. energy: -1.252 local terms energy: -210.783384 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -39.508 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: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -272.573273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.573273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.573273 (E_RNA) where: Base-Base interactions energy: -155.071 where: short stacking energy: -88.725 Base-Backbone interact. energy: -3.691 local terms energy: -113.810781 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -8.938 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: 37 Temperature: 1.300000 Total energy: -310.855975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.855975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.855975 (E_RNA) where: Base-Base interactions energy: -176.923 where: short stacking energy: -96.039 Base-Backbone interact. energy: -2.597 local terms energy: -131.335529 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -12.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -208.699459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.699459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.699459 (E_RNA) where: Base-Base interactions energy: -86.159 where: short stacking energy: -69.936 Base-Backbone interact. energy: 1.040 local terms energy: -123.580409 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -713.282446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.282446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.282446 (E_RNA) where: Base-Base interactions energy: -465.859 where: short stacking energy: -211.566 Base-Backbone interact. energy: -1.979 local terms energy: -245.444943 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -59.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -713.294456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.294456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.294456 (E_RNA) where: Base-Base interactions energy: -482.420 where: short stacking energy: -210.550 Base-Backbone interact. energy: -0.285 local terms energy: -230.589567 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -647.668869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.668869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.668869 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -196.094 Base-Backbone interact. energy: -0.623 local terms energy: -220.755380 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -629.128819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.128819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.128819 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -194.716 Base-Backbone interact. energy: -1.121 local terms energy: -203.600742 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -53.558 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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -602.753681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753681 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -187.524 Base-Backbone interact. energy: -0.019 local terms energy: -189.162577 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -526.944277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.944277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.944277 (E_RNA) where: Base-Base interactions energy: -349.915 where: short stacking energy: -138.238 Base-Backbone interact. energy: -2.430 local terms energy: -174.598874 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -36.973 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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -498.237694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.237694 (E_RNA) where: Base-Base interactions energy: -318.391 where: short stacking energy: -146.880 Base-Backbone interact. energy: -2.073 local terms energy: -177.773438 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -316.715852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.715852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.715852 (E_RNA) where: Base-Base interactions energy: -177.342 where: short stacking energy: -86.383 Base-Backbone interact. energy: -1.238 local terms energy: -138.136088 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -319.122410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.122410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.122410 (E_RNA) where: Base-Base interactions energy: -170.785 where: short stacking energy: -91.138 Base-Backbone interact. energy: -1.092 local terms energy: -147.245186 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -191.817635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.817635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.817635 (E_RNA) where: Base-Base interactions energy: -78.304 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.853 local terms energy: -112.660895 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: 5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -701.137413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.137413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.137413 (E_RNA) where: Base-Base interactions energy: -472.505 where: short stacking energy: -209.175 Base-Backbone interact. energy: -0.370 local terms energy: -228.262642 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -57.268 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: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -727.057631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.057631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.057631 (E_RNA) where: Base-Base interactions energy: -500.379 where: short stacking energy: -211.097 Base-Backbone interact. energy: 2.971 local terms energy: -229.649994 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -655.230737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.230737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.230737 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -208.670 Base-Backbone interact. energy: -1.122 local terms energy: -217.982970 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -60.456 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -634.954148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.954148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.954148 (E_RNA) where: Base-Base interactions energy: -437.090 where: short stacking energy: -197.988 Base-Backbone interact. energy: -0.300 local terms energy: -197.563603 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -608.569555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.569555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569555 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -179.249 Base-Backbone interact. energy: -0.975 local terms energy: -199.641161 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -544.217504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.217504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217504 (E_RNA) where: Base-Base interactions energy: -362.733 where: short stacking energy: -156.602 Base-Backbone interact. energy: 0.974 local terms energy: -182.458570 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -485.916495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.916495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.916495 (E_RNA) where: Base-Base interactions energy: -312.258 where: short stacking energy: -148.979 Base-Backbone interact. energy: -1.307 local terms energy: -172.351179 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -30.619 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -305.428596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.428596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.428596 (E_RNA) where: Base-Base interactions energy: -165.531 where: short stacking energy: -101.634 Base-Backbone interact. energy: -0.239 local terms energy: -139.658021 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -285.870664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.870664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.870664 (E_RNA) where: Base-Base interactions energy: -157.596 where: short stacking energy: -93.549 Base-Backbone interact. energy: 5.984 local terms energy: -134.258284 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -228.329890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.329890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.329890 (E_RNA) where: Base-Base interactions energy: -105.226 where: short stacking energy: -68.232 Base-Backbone interact. energy: -0.085 local terms energy: -123.018807 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: 10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -704.084664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.084664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.084664 (E_RNA) where: Base-Base interactions energy: -488.573 where: short stacking energy: -206.384 Base-Backbone interact. energy: -0.764 local terms energy: -214.748352 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -49.912 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: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -696.509444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.509444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.509444 (E_RNA) where: Base-Base interactions energy: -486.125 where: short stacking energy: -217.943 Base-Backbone interact. energy: -0.090 local terms energy: -210.295114 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -52.752 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: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -653.341235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.341235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.341235 (E_RNA) where: Base-Base interactions energy: -450.469 where: short stacking energy: -206.968 Base-Backbone interact. energy: -0.539 local terms energy: -202.333802 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -613.896229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.896229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.896229 (E_RNA) where: Base-Base interactions energy: -396.006 where: short stacking energy: -181.870 Base-Backbone interact. energy: -1.417 local terms energy: -216.472886 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -52.866 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: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -591.862348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.862348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862348 (E_RNA) where: Base-Base interactions energy: -392.717 where: short stacking energy: -178.134 Base-Backbone interact. energy: -0.426 local terms energy: -198.719324 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -528.013357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.013357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.013357 (E_RNA) where: Base-Base interactions energy: -347.384 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.246 local terms energy: -180.383761 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -463.023844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.023844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.023844 (E_RNA) where: Base-Base interactions energy: -286.467 where: short stacking energy: -136.728 Base-Backbone interact. energy: -0.079 local terms energy: -176.477735 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -307.085397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.085397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.085397 (E_RNA) where: Base-Base interactions energy: -147.846 where: short stacking energy: -91.532 Base-Backbone interact. energy: -0.411 local terms energy: -158.828872 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -281.099138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.099138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.099138 (E_RNA) where: Base-Base interactions energy: -137.978 where: short stacking energy: -83.511 Base-Backbone interact. energy: 0.048 local terms energy: -143.169642 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -12.465 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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -229.256259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.256259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.256259 (E_RNA) where: Base-Base interactions energy: -107.055 where: short stacking energy: -59.678 Base-Backbone interact. energy: 0.319 local terms energy: -122.520718 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -717.835589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.835589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.835589 (E_RNA) where: Base-Base interactions energy: -489.211 where: short stacking energy: -210.198 Base-Backbone interact. energy: -1.291 local terms energy: -227.332997 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -52.309 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: 41 Temperature: 0.950000 Total energy: -691.553613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.553613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.553613 (E_RNA) where: Base-Base interactions energy: -460.011 where: short stacking energy: -213.562 Base-Backbone interact. energy: -1.709 local terms energy: -229.833792 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -675.547772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.547772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.547772 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -212.007 Base-Backbone interact. energy: -1.167 local terms energy: -228.035763 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -61.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -629.057409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.057409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.057409 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -194.364 Base-Backbone interact. energy: -1.567 local terms energy: -210.967041 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -570.947775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947775 (E_RNA) where: Base-Base interactions energy: -371.050 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.210 local terms energy: -199.687734 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -46.923 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -528.799004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.799004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799004 (E_RNA) where: Base-Base interactions energy: -348.523 where: short stacking energy: -139.586 Base-Backbone interact. energy: 1.364 local terms energy: -181.639263 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -30.989 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: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -495.134584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.134584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.134584 (E_RNA) where: Base-Base interactions energy: -291.303 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.837 local terms energy: -202.995281 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -266.745223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.745223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.745223 (E_RNA) where: Base-Base interactions energy: -133.769 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.092 local terms energy: -132.884534 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -10.926 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -351.584013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.584013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.584013 (E_RNA) where: Base-Base interactions energy: -197.614 where: short stacking energy: -98.750 Base-Backbone interact. energy: -0.465 local terms energy: -153.504368 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.839 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: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -265.554414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.554414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.554414 (E_RNA) where: Base-Base interactions energy: -134.228 where: short stacking energy: -85.195 Base-Backbone interact. energy: -1.762 local terms energy: -129.564416 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -717.136427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.136427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.136427 (E_RNA) where: Base-Base interactions energy: -496.091 where: short stacking energy: -213.302 Base-Backbone interact. energy: -0.544 local terms energy: -220.501808 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -51.885 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: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -701.188179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.188179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.188179 (E_RNA) where: Base-Base interactions energy: -485.376 where: short stacking energy: -214.778 Base-Backbone interact. energy: 0.634 local terms energy: -216.446270 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -58.374 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: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -656.994435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.994435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.994435 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -200.121 Base-Backbone interact. energy: 0.544 local terms energy: -217.963767 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -60.538 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -641.604778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.604778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.604778 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -210.633 Base-Backbone interact. energy: -0.344 local terms energy: -219.965867 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -58.164 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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -571.400047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.400047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400047 (E_RNA) where: Base-Base interactions energy: -384.153 where: short stacking energy: -154.948 Base-Backbone interact. energy: -2.306 local terms energy: -184.940960 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -549.239523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.239523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.239523 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -160.299 Base-Backbone interact. energy: 0.227 local terms energy: -192.746775 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -493.383098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.383098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.383098 (E_RNA) where: Base-Base interactions energy: -304.947 where: short stacking energy: -160.806 Base-Backbone interact. energy: 0.374 local terms energy: -188.809455 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -286.665395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.665395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.665395 (E_RNA) where: Base-Base interactions energy: -130.926 where: short stacking energy: -95.491 Base-Backbone interact. energy: -1.413 local terms energy: -154.326698 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -341.020752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.020752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.020752 (E_RNA) where: Base-Base interactions energy: -173.948 where: short stacking energy: -85.221 Base-Backbone interact. energy: -0.268 local terms energy: -166.804563 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -260.264441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.264441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.264441 (E_RNA) where: Base-Base interactions energy: -122.904 where: short stacking energy: -77.033 Base-Backbone interact. energy: -0.935 local terms energy: -136.425463 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -718.614115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.614115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.614115 (E_RNA) where: Base-Base interactions energy: -484.244 where: short stacking energy: -214.185 Base-Backbone interact. energy: -0.387 local terms energy: -233.983572 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -715.102239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.102239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.102239 (E_RNA) where: Base-Base interactions energy: -482.007 where: short stacking energy: -213.581 Base-Backbone interact. energy: 0.118 local terms energy: -233.213367 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -62.469 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -637.189349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.189349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.189349 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -185.406 Base-Backbone interact. energy: 1.212 local terms energy: -218.893129 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -668.002786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.002786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.002786 (E_RNA) where: Base-Base interactions energy: -427.559 where: short stacking energy: -205.922 Base-Backbone interact. energy: -2.863 local terms energy: -237.580232 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -544.116429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.116429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116429 (E_RNA) where: Base-Base interactions energy: -368.438 where: short stacking energy: -148.676 Base-Backbone interact. energy: -1.318 local terms energy: -174.359759 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -522.495645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.495645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.495645 (E_RNA) where: Base-Base interactions energy: -325.691 where: short stacking energy: -156.525 Base-Backbone interact. energy: -1.042 local terms energy: -195.762943 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -40.642 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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -470.890045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.890045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.890045 (E_RNA) where: Base-Base interactions energy: -305.669 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.282 local terms energy: -164.938520 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -31.181 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -364.070254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.070254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.070254 (E_RNA) where: Base-Base interactions energy: -204.338 where: short stacking energy: -109.627 Base-Backbone interact. energy: -1.983 local terms energy: -157.749363 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -272.957735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.957735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.957735 (E_RNA) where: Base-Base interactions energy: -125.438 where: short stacking energy: -87.272 Base-Backbone interact. energy: -1.790 local terms energy: -145.729949 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -257.095426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.095426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.095426 (E_RNA) where: Base-Base interactions energy: -125.623 where: short stacking energy: -82.895 Base-Backbone interact. energy: -1.297 local terms energy: -130.175471 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -2.014 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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -722.555448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.555448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.555448 (E_RNA) where: Base-Base interactions energy: -496.818 where: short stacking energy: -215.303 Base-Backbone interact. energy: -0.374 local terms energy: -225.363547 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -711.912585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.912585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.912585 (E_RNA) where: Base-Base interactions energy: -489.440 where: short stacking energy: -203.159 Base-Backbone interact. energy: 3.778 local terms energy: -226.249823 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -660.210725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.210725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.210725 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -199.160 Base-Backbone interact. energy: -1.515 local terms energy: -224.953240 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -651.623146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.623146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.623146 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -183.097 Base-Backbone interact. energy: 0.048 local terms energy: -204.350526 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -52.501 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: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -545.010521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.010521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010521 (E_RNA) where: Base-Base interactions energy: -355.751 where: short stacking energy: -151.742 Base-Backbone interact. energy: -1.453 local terms energy: -187.806893 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -531.703354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.703354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.703354 (E_RNA) where: Base-Base interactions energy: -338.640 where: short stacking energy: -177.528 Base-Backbone interact. energy: -0.408 local terms energy: -192.655292 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -477.035486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.035486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.035486 (E_RNA) where: Base-Base interactions energy: -299.699 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.209 local terms energy: -177.128065 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -363.171770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.171770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.171770 (E_RNA) where: Base-Base interactions energy: -191.321 where: short stacking energy: -114.345 Base-Backbone interact. energy: -0.485 local terms energy: -171.366532 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -300.392974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.392974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.392974 (E_RNA) where: Base-Base interactions energy: -146.653 where: short stacking energy: -89.630 Base-Backbone interact. energy: 1.267 local terms energy: -155.006592 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -13.484 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -191.199805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.199805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.199805 (E_RNA) where: Base-Base interactions energy: -73.839 where: short stacking energy: -64.522 Base-Backbone interact. energy: 0.798 local terms energy: -118.158072 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: 4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -720.568674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.568674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.568674 (E_RNA) where: Base-Base interactions energy: -480.728 where: short stacking energy: -204.996 Base-Backbone interact. energy: -1.816 local terms energy: -238.024786 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -62.589 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: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -676.836202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.836202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.836202 (E_RNA) where: Base-Base interactions energy: -451.054 where: short stacking energy: -206.192 Base-Backbone interact. energy: -1.205 local terms energy: -224.577975 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -61.589 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -695.104940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.104940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.104940 (E_RNA) where: Base-Base interactions energy: -482.171 where: short stacking energy: -200.777 Base-Backbone interact. energy: -0.571 local terms energy: -212.362676 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -647.443209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.443209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.443209 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -191.638 Base-Backbone interact. energy: -1.312 local terms energy: -209.855362 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -57.394 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -560.251948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.251948 (E_RNA) where: Base-Base interactions energy: -368.307 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.161 local terms energy: -191.783752 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -522.185179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.185179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.185179 (E_RNA) where: Base-Base interactions energy: -329.617 where: short stacking energy: -163.986 Base-Backbone interact. energy: -1.537 local terms energy: -191.031334 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -462.456855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.456855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.456855 (E_RNA) where: Base-Base interactions energy: -317.034 where: short stacking energy: -125.234 Base-Backbone interact. energy: -1.195 local terms energy: -144.228097 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -19.871 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -380.705390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.705390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.705390 (E_RNA) where: Base-Base interactions energy: -228.674 where: short stacking energy: -129.615 Base-Backbone interact. energy: 1.925 local terms energy: -153.955984 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -293.176514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.176514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.176514 (E_RNA) where: Base-Base interactions energy: -159.353 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.785 local terms energy: -133.038699 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -16.641 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -223.663769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.663769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.663769 (E_RNA) where: Base-Base interactions energy: -84.821 where: short stacking energy: -77.949 Base-Backbone interact. energy: -0.300 local terms energy: -138.542733 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -725.775389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.775389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.775389 (E_RNA) where: Base-Base interactions energy: -488.181 where: short stacking energy: -224.272 Base-Backbone interact. energy: -0.950 local terms energy: -236.643939 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -690.478351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.478351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.478351 (E_RNA) where: Base-Base interactions energy: -460.500 where: short stacking energy: -220.984 Base-Backbone interact. energy: 0.816 local terms energy: -230.794058 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -61.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -689.299126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.299126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.299126 (E_RNA) where: Base-Base interactions energy: -474.649 where: short stacking energy: -196.795 Base-Backbone interact. energy: -1.976 local terms energy: -212.674312 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -663.893097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.893097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.893097 (E_RNA) where: Base-Base interactions energy: -451.168 where: short stacking energy: -205.026 Base-Backbone interact. energy: 4.626 local terms energy: -217.351788 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -564.551923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551923 (E_RNA) where: Base-Base interactions energy: -371.933 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.185 local terms energy: -192.433504 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -518.144950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.144950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.144950 (E_RNA) where: Base-Base interactions energy: -339.332 where: short stacking energy: -153.583 Base-Backbone interact. energy: -1.426 local terms energy: -177.387148 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -472.787906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.787906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.787906 (E_RNA) where: Base-Base interactions energy: -300.556 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.002 local terms energy: -172.229728 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -366.653208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.653208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.653208 (E_RNA) where: Base-Base interactions energy: -217.153 where: short stacking energy: -105.986 Base-Backbone interact. energy: -2.456 local terms energy: -147.043581 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -223.662093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.662093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.662093 (E_RNA) where: Base-Base interactions energy: -105.067 where: short stacking energy: -60.221 Base-Backbone interact. energy: -0.417 local terms energy: -118.178124 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -268.781808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.781808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.781808 (E_RNA) where: Base-Base interactions energy: -141.615 where: short stacking energy: -83.745 Base-Backbone interact. energy: -1.121 local terms energy: -126.045945 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -14.597 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -734.143880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.143880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.143880 (E_RNA) where: Base-Base interactions energy: -505.557 where: short stacking energy: -224.593 Base-Backbone interact. energy: -1.253 local terms energy: -227.333112 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -678.500411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.500411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.500411 (E_RNA) where: Base-Base interactions energy: -450.014 where: short stacking energy: -217.178 Base-Backbone interact. energy: -0.578 local terms energy: -227.908895 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -678.637168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.637168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.637168 (E_RNA) where: Base-Base interactions energy: -458.872 where: short stacking energy: -207.928 Base-Backbone interact. energy: -0.074 local terms energy: -219.691682 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -54.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -676.226162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.226162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.226162 (E_RNA) where: Base-Base interactions energy: -468.049 where: short stacking energy: -204.586 Base-Backbone interact. energy: 3.722 local terms energy: -211.899386 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -56.218 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: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -569.741250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.741250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.741250 (E_RNA) where: Base-Base interactions energy: -375.324 where: short stacking energy: -170.109 Base-Backbone interact. energy: 3.562 local terms energy: -197.979535 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -479.863721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.863721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.863721 (E_RNA) where: Base-Base interactions energy: -297.433 where: short stacking energy: -148.833 Base-Backbone interact. energy: 0.321 local terms energy: -182.751394 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -517.627718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.627718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.627718 (E_RNA) where: Base-Base interactions energy: -338.412 where: short stacking energy: -143.347 Base-Backbone interact. energy: -2.185 local terms energy: -177.030733 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -343.308015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.308015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.308015 (E_RNA) where: Base-Base interactions energy: -206.180 where: short stacking energy: -99.873 Base-Backbone interact. energy: 0.186 local terms energy: -137.313365 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -225.160981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.160981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.160981 (E_RNA) where: Base-Base interactions energy: -92.582 where: short stacking energy: -70.713 Base-Backbone interact. energy: -1.400 local terms energy: -131.179073 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -269.603247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.603247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.603247 (E_RNA) where: Base-Base interactions energy: -122.581 where: short stacking energy: -69.695 Base-Backbone interact. energy: -0.629 local terms energy: -146.392891 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -734.330256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.330256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.330256 (E_RNA) where: Base-Base interactions energy: -499.868 where: short stacking energy: -205.988 Base-Backbone interact. energy: -1.077 local terms energy: -233.386116 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -59.798 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: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -682.209109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.209109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.209109 (E_RNA) where: Base-Base interactions energy: -459.308 where: short stacking energy: -212.989 Base-Backbone interact. energy: -0.480 local terms energy: -222.421287 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -670.424967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.424967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.424967 (E_RNA) where: Base-Base interactions energy: -447.496 where: short stacking energy: -188.793 Base-Backbone interact. energy: -1.354 local terms energy: -221.575324 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -678.274924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.274924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.274924 (E_RNA) where: Base-Base interactions energy: -464.651 where: short stacking energy: -197.489 Base-Backbone interact. energy: -1.475 local terms energy: -212.148870 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -53.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -568.264029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264029 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -170.561 Base-Backbone interact. energy: -1.458 local terms energy: -186.979822 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -42.277 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -461.654619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.654619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.654619 (E_RNA) where: Base-Base interactions energy: -269.582 where: short stacking energy: -132.052 Base-Backbone interact. energy: -1.372 local terms energy: -190.700325 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -480.858756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.858756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.858756 (E_RNA) where: Base-Base interactions energy: -315.290 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.353 local terms energy: -165.215908 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -375.080613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.080613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.080613 (E_RNA) where: Base-Base interactions energy: -229.087 where: short stacking energy: -122.807 Base-Backbone interact. energy: 1.013 local terms energy: -147.006710 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -254.776593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.776593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.776593 (E_RNA) where: Base-Base interactions energy: -125.714 where: short stacking energy: -86.599 Base-Backbone interact. energy: -0.419 local terms energy: -128.643942 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -3.745 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -207.664388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.664388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.664388 (E_RNA) where: Base-Base interactions energy: -95.092 where: short stacking energy: -67.944 Base-Backbone interact. energy: -0.588 local terms energy: -111.985035 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: 0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -738.568294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.568294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.568294 (E_RNA) where: Base-Base interactions energy: -511.758 where: short stacking energy: -216.120 Base-Backbone interact. energy: -1.334 local terms energy: -225.475970 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -54.830 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -681.979375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.979375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.979375 (E_RNA) where: Base-Base interactions energy: -449.447 where: short stacking energy: -213.202 Base-Backbone interact. energy: 0.221 local terms energy: -232.753120 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -651.773166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.773166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.773166 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -187.609 Base-Backbone interact. energy: -2.846 local terms energy: -209.944482 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -51.166 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -681.561886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.561886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.561886 (E_RNA) where: Base-Base interactions energy: -462.079 where: short stacking energy: -188.944 Base-Backbone interact. energy: -0.504 local terms energy: -218.978736 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -557.755958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.755958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.755958 (E_RNA) where: Base-Base interactions energy: -368.099 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.291 local terms energy: -189.366022 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -39.956 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -512.670891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.670891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.670891 (E_RNA) where: Base-Base interactions energy: -330.968 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.959 local terms energy: -180.743807 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -467.808466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.808466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.808466 (E_RNA) where: Base-Base interactions energy: -294.088 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.487 local terms energy: -173.233691 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -38.965 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -365.517346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.517346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.517346 (E_RNA) where: Base-Base interactions energy: -235.442 where: short stacking energy: -101.946 Base-Backbone interact. energy: -1.131 local terms energy: -128.944640 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -9.207 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: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -297.995767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.995767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.995767 (E_RNA) where: Base-Base interactions energy: -159.720 where: short stacking energy: -89.338 Base-Backbone interact. energy: -0.347 local terms energy: -137.928990 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -15.111 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -207.019231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.019231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.019231 (E_RNA) where: Base-Base interactions energy: -81.759 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.968 local terms energy: -124.291945 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.891 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -738.358131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.358131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.358131 (E_RNA) where: Base-Base interactions energy: -513.029 where: short stacking energy: -221.948 Base-Backbone interact. energy: -0.480 local terms energy: -224.848772 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -674.698989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.698989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.698989 (E_RNA) where: Base-Base interactions energy: -437.010 where: short stacking energy: -205.790 Base-Backbone interact. energy: 0.790 local terms energy: -238.479272 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -64.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -652.946405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.946405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.946405 (E_RNA) where: Base-Base interactions energy: -443.859 where: short stacking energy: -186.158 Base-Backbone interact. energy: -1.209 local terms energy: -207.877985 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -626.451233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.451233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.451233 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -197.288 Base-Backbone interact. energy: -0.676 local terms energy: -196.213686 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -53.610 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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -555.986380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.986380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.986380 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -159.644 Base-Backbone interact. energy: -1.054 local terms energy: -191.120491 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -43.946 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -513.157837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.157837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.157837 (E_RNA) where: Base-Base interactions energy: -335.808 where: short stacking energy: -148.425 Base-Backbone interact. energy: -1.826 local terms energy: -175.523390 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -23.833 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: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -439.815559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.815559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.815559 (E_RNA) where: Base-Base interactions energy: -274.356 where: short stacking energy: -127.785 Base-Backbone interact. energy: -0.552 local terms energy: -164.908174 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -24.596 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -356.387935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.387935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.387935 (E_RNA) where: Base-Base interactions energy: -215.254 where: short stacking energy: -97.194 Base-Backbone interact. energy: 0.045 local terms energy: -141.179215 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -274.036627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.036627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.036627 (E_RNA) where: Base-Base interactions energy: -148.622 where: short stacking energy: -89.176 Base-Backbone interact. energy: -0.974 local terms energy: -124.441060 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -195.262626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.262626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.262626 (E_RNA) where: Base-Base interactions energy: -52.306 where: short stacking energy: -47.635 Base-Backbone interact. energy: -2.252 local terms energy: -140.704912 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -741.943742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.943742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.943742 (E_RNA) where: Base-Base interactions energy: -525.015 where: short stacking energy: -217.292 Base-Backbone interact. energy: -0.219 local terms energy: -216.709740 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -55.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -674.813525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.813525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.813525 (E_RNA) where: Base-Base interactions energy: -452.925 where: short stacking energy: -216.623 Base-Backbone interact. energy: -0.506 local terms energy: -221.382792 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -686.717800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.717800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.717800 (E_RNA) where: Base-Base interactions energy: -459.259 where: short stacking energy: -208.511 Base-Backbone interact. energy: -0.086 local terms energy: -227.371881 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -54.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -645.443681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.443681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.443681 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -191.873 Base-Backbone interact. energy: -0.437 local terms energy: -215.203246 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -56.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -570.702520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.702520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.702520 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.612 local terms energy: -190.290166 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -517.826995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.826995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.826995 (E_RNA) where: Base-Base interactions energy: -333.245 where: short stacking energy: -159.824 Base-Backbone interact. energy: -1.055 local terms energy: -183.527243 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -447.692114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.692114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.692114 (E_RNA) where: Base-Base interactions energy: -284.352 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.947 local terms energy: -162.392941 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -20.816 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -370.859031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.859031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.859031 (E_RNA) where: Base-Base interactions energy: -211.811 where: short stacking energy: -109.302 Base-Backbone interact. energy: -0.419 local terms energy: -158.628674 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -20.694 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -278.529008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.529008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.529008 (E_RNA) where: Base-Base interactions energy: -140.860 where: short stacking energy: -86.335 Base-Backbone interact. energy: -1.510 local terms energy: -136.159164 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -204.893405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.893405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.893405 (E_RNA) where: Base-Base interactions energy: -66.447 where: short stacking energy: -58.732 Base-Backbone interact. energy: -0.513 local terms energy: -137.933257 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: 0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -735.412665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.412665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.412665 (E_RNA) where: Base-Base interactions energy: -506.248 where: short stacking energy: -207.736 Base-Backbone interact. energy: -0.858 local terms energy: -228.306018 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -683.717734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.717734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.717734 (E_RNA) where: Base-Base interactions energy: -462.304 where: short stacking energy: -218.003 Base-Backbone interact. energy: -0.943 local terms energy: -220.470437 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -55.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -678.919571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.919571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.919571 (E_RNA) where: Base-Base interactions energy: -459.820 where: short stacking energy: -190.149 Base-Backbone interact. energy: -1.329 local terms energy: -217.770303 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -643.873367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.873367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.873367 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -180.938 Base-Backbone interact. energy: -0.542 local terms energy: -213.754618 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -594.458686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.458686 (E_RNA) where: Base-Base interactions energy: -403.610 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.577 local terms energy: -190.271192 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -524.320070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.320070 (E_RNA) where: Base-Base interactions energy: -355.317 where: short stacking energy: -163.903 Base-Backbone interact. energy: -3.495 local terms energy: -165.508335 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -449.207961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.207961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.207961 (E_RNA) where: Base-Base interactions energy: -290.801 where: short stacking energy: -142.545 Base-Backbone interact. energy: -0.616 local terms energy: -157.790862 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -31.273 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -360.230352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.230352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.230352 (E_RNA) where: Base-Base interactions energy: -210.623 where: short stacking energy: -108.444 Base-Backbone interact. energy: 2.232 local terms energy: -151.839340 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -286.762425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.762425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.762425 (E_RNA) where: Base-Base interactions energy: -134.871 where: short stacking energy: -78.071 Base-Backbone interact. energy: -1.327 local terms energy: -150.564286 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: 1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -218.650510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.650510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.650510 (E_RNA) where: Base-Base interactions energy: -90.201 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.298 local terms energy: -128.151535 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -5.434 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -728.635987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.635987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.635987 (E_RNA) where: Base-Base interactions energy: -497.242 where: short stacking energy: -210.112 Base-Backbone interact. energy: -1.074 local terms energy: -230.319077 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -702.420494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.420494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.420494 (E_RNA) where: Base-Base interactions energy: -481.972 where: short stacking energy: -218.288 Base-Backbone interact. energy: -0.407 local terms energy: -220.041167 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -672.712659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.712659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.712659 (E_RNA) where: Base-Base interactions energy: -463.059 where: short stacking energy: -196.765 Base-Backbone interact. energy: -0.659 local terms energy: -208.994759 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -680.225412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.225412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.225412 (E_RNA) where: Base-Base interactions energy: -462.766 where: short stacking energy: -209.835 Base-Backbone interact. energy: -1.436 local terms energy: -216.023718 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -599.376409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376409 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -179.421 Base-Backbone interact. energy: 0.020 local terms energy: -193.199435 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -49.339 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -538.877713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.877713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.877713 (E_RNA) where: Base-Base interactions energy: -336.607 where: short stacking energy: -150.135 Base-Backbone interact. energy: -2.434 local terms energy: -199.837222 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -452.216141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.216141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.216141 (E_RNA) where: Base-Base interactions energy: -287.553 where: short stacking energy: -140.760 Base-Backbone interact. energy: -0.057 local terms energy: -164.606615 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -400.138609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.138609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.138609 (E_RNA) where: Base-Base interactions energy: -243.239 where: short stacking energy: -110.006 Base-Backbone interact. energy: 2.033 local terms energy: -158.933431 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -268.533463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.533463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.533463 (E_RNA) where: Base-Base interactions energy: -145.939 where: short stacking energy: -68.819 Base-Backbone interact. energy: 2.438 local terms energy: -125.033161 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -186.791792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.791792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.791792 (E_RNA) where: Base-Base interactions energy: -83.364 where: short stacking energy: -76.725 Base-Backbone interact. energy: -0.431 local terms energy: -102.996712 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: 0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -723.944158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.944158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.944158 (E_RNA) where: Base-Base interactions energy: -504.003 where: short stacking energy: -219.139 Base-Backbone interact. energy: -0.554 local terms energy: -219.386645 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -683.294441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.294441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.294441 (E_RNA) where: Base-Base interactions energy: -457.986 where: short stacking energy: -211.886 Base-Backbone interact. energy: 0.144 local terms energy: -225.453163 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -55.099 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -688.393220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.393220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.393220 (E_RNA) where: Base-Base interactions energy: -467.003 where: short stacking energy: -211.554 Base-Backbone interact. energy: -2.998 local terms energy: -218.392748 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -704.252386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.252386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.252386 (E_RNA) where: Base-Base interactions energy: -480.666 where: short stacking energy: -198.146 Base-Backbone interact. energy: 2.203 local terms energy: -225.789239 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -593.632188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.632188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632188 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -169.753 Base-Backbone interact. energy: -1.600 local terms energy: -188.207929 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -508.098867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.098867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.098867 (E_RNA) where: Base-Base interactions energy: -318.754 where: short stacking energy: -148.897 Base-Backbone interact. energy: -2.804 local terms energy: -186.540842 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -428.827753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.827753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.827753 (E_RNA) where: Base-Base interactions energy: -273.459 where: short stacking energy: -123.517 Base-Backbone interact. energy: -1.450 local terms energy: -153.919098 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -25.617 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: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -448.462013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.462013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.462013 (E_RNA) where: Base-Base interactions energy: -284.816 where: short stacking energy: -139.221 Base-Backbone interact. energy: -1.459 local terms energy: -162.187429 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -33.307 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -271.679599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.679599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.679599 (E_RNA) where: Base-Base interactions energy: -143.248 where: short stacking energy: -85.564 Base-Backbone interact. energy: -0.484 local terms energy: -127.946798 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -198.523866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.523866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.523866 (E_RNA) where: Base-Base interactions energy: -60.793 where: short stacking energy: -59.271 Base-Backbone interact. energy: 4.157 local terms energy: -141.888454 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -732.079544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.079544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.079544 (E_RNA) where: Base-Base interactions energy: -506.803 where: short stacking energy: -216.646 Base-Backbone interact. energy: -0.252 local terms energy: -225.024072 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -58.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -667.108388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.108388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.108388 (E_RNA) where: Base-Base interactions energy: -461.510 where: short stacking energy: -195.572 Base-Backbone interact. energy: -0.868 local terms energy: -204.730759 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -674.049523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.049523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.049523 (E_RNA) where: Base-Base interactions energy: -452.317 where: short stacking energy: -215.245 Base-Backbone interact. energy: -0.353 local terms energy: -221.379900 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -669.476153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.476153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.476153 (E_RNA) where: Base-Base interactions energy: -468.588 where: short stacking energy: -194.948 Base-Backbone interact. energy: 1.623 local terms energy: -202.511290 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -619.019648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.019648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.019648 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.602 local terms energy: -215.602489 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -46.898 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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -511.531169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.531169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.531169 (E_RNA) where: Base-Base interactions energy: -329.860 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.264 local terms energy: -181.406814 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -406.070587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.070587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.070587 (E_RNA) where: Base-Base interactions energy: -250.150 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.419 local terms energy: -155.501854 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -12.656 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: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -413.731221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.731221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.731221 (E_RNA) where: Base-Base interactions energy: -250.913 where: short stacking energy: -120.872 Base-Backbone interact. energy: 0.623 local terms energy: -163.441481 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -244.633677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.633677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.633677 (E_RNA) where: Base-Base interactions energy: -133.485 where: short stacking energy: -68.648 Base-Backbone interact. energy: -1.029 local terms energy: -110.118888 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -199.529615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.529615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.529615 (E_RNA) where: Base-Base interactions energy: -69.570 where: short stacking energy: -54.468 Base-Backbone interact. energy: 1.079 local terms energy: -131.037918 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -1.098 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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -752.089334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.089334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.089334 (E_RNA) where: Base-Base interactions energy: -516.260 where: short stacking energy: -219.867 Base-Backbone interact. energy: 0.485 local terms energy: -236.313729 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -703.798163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.798163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.798163 (E_RNA) where: Base-Base interactions energy: -486.474 where: short stacking energy: -202.526 Base-Backbone interact. energy: -0.965 local terms energy: -216.359115 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -682.255587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.255587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.255587 (E_RNA) where: Base-Base interactions energy: -478.617 where: short stacking energy: -211.680 Base-Backbone interact. energy: -1.560 local terms energy: -202.078744 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -650.374372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.374372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.374372 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -196.819 Base-Backbone interact. energy: -1.858 local terms energy: -211.395839 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -54.371 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -636.461928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.461928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.461928 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -187.241 Base-Backbone interact. energy: -0.782 local terms energy: -208.065131 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -55.197 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -521.888116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.888116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.888116 (E_RNA) where: Base-Base interactions energy: -320.971 where: short stacking energy: -146.172 Base-Backbone interact. energy: 0.481 local terms energy: -201.397516 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -37.264 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: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -449.555064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.555064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.555064 (E_RNA) where: Base-Base interactions energy: -281.551 where: short stacking energy: -118.447 Base-Backbone interact. energy: -2.122 local terms energy: -165.882111 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -425.818895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.818895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.818895 (E_RNA) where: Base-Base interactions energy: -270.827 where: short stacking energy: -129.813 Base-Backbone interact. energy: 2.769 local terms energy: -157.761636 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -211.301502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.301502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.301502 (E_RNA) where: Base-Base interactions energy: -84.584 where: short stacking energy: -67.609 Base-Backbone interact. energy: -0.798 local terms energy: -125.919672 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -194.528032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.528032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.528032 (E_RNA) where: Base-Base interactions energy: -74.972 where: short stacking energy: -57.715 Base-Backbone interact. energy: -0.999 local terms energy: -118.557038 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: 4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -736.630613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.630613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.630613 (E_RNA) where: Base-Base interactions energy: -495.970 where: short stacking energy: -210.035 Base-Backbone interact. energy: 0.583 local terms energy: -241.243597 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -57.342 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -698.537714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.537714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.537714 (E_RNA) where: Base-Base interactions energy: -484.723 where: short stacking energy: -209.637 Base-Backbone interact. energy: -3.888 local terms energy: -209.926739 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -59.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -693.804392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.804392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.804392 (E_RNA) where: Base-Base interactions energy: -485.302 where: short stacking energy: -206.864 Base-Backbone interact. energy: 0.982 local terms energy: -209.484272 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -647.390316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.390316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.390316 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -186.287 Base-Backbone interact. energy: -1.466 local terms energy: -208.664796 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -640.127769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.127769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.127769 (E_RNA) where: Base-Base interactions energy: -423.630 where: short stacking energy: -183.185 Base-Backbone interact. energy: -0.348 local terms energy: -216.148857 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -511.298242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.298242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.298242 (E_RNA) where: Base-Base interactions energy: -345.336 where: short stacking energy: -159.657 Base-Backbone interact. energy: -1.810 local terms energy: -164.151676 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -436.831773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.831773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.831773 (E_RNA) where: Base-Base interactions energy: -269.443 where: short stacking energy: -129.138 Base-Backbone interact. energy: -1.107 local terms energy: -166.281860 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -438.608089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.608089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.608089 (E_RNA) where: Base-Base interactions energy: -276.100 where: short stacking energy: -127.397 Base-Backbone interact. energy: 0.368 local terms energy: -162.875281 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -214.267751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.267751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.267751 (E_RNA) where: Base-Base interactions energy: -100.735 where: short stacking energy: -69.633 Base-Backbone interact. energy: 1.911 local terms energy: -115.443835 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.128 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -203.922724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.922724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.922724 (E_RNA) where: Base-Base interactions energy: -65.600 where: short stacking energy: -52.354 Base-Backbone interact. energy: -1.040 local terms energy: -137.282607 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -23.053 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: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -721.211992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.211992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.211992 (E_RNA) where: Base-Base interactions energy: -489.751 where: short stacking energy: -205.442 Base-Backbone interact. energy: -0.114 local terms energy: -231.347067 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -57.591 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: 58 Temperature: 0.950000 Total energy: -721.928580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.928580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.928580 (E_RNA) where: Base-Base interactions energy: -497.110 where: short stacking energy: -191.044 Base-Backbone interact. energy: -1.246 local terms energy: -223.572508 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -659.392533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.392533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.392533 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -191.494 Base-Backbone interact. energy: 0.855 local terms energy: -221.763205 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -61.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -672.739346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.739346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.739346 (E_RNA) where: Base-Base interactions energy: -463.389 where: short stacking energy: -192.772 Base-Backbone interact. energy: -0.719 local terms energy: -208.631712 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -48.718 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -596.097157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097157 (E_RNA) where: Base-Base interactions energy: -383.257 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.222 local terms energy: -212.617901 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -520.222969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.222969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.222969 (E_RNA) where: Base-Base interactions energy: -352.671 where: short stacking energy: -148.026 Base-Backbone interact. energy: -1.028 local terms energy: -166.524841 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -495.051873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.051873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.051873 (E_RNA) where: Base-Base interactions energy: -313.653 where: short stacking energy: -165.785 Base-Backbone interact. energy: -1.142 local terms energy: -180.257356 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -42.413 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -400.406304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.406304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.406304 (E_RNA) where: Base-Base interactions energy: -243.588 where: short stacking energy: -115.109 Base-Backbone interact. energy: 0.891 local terms energy: -157.709919 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -20.522 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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -206.771126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.771126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.771126 (E_RNA) where: Base-Base interactions energy: -87.197 where: short stacking energy: -64.909 Base-Backbone interact. energy: -0.700 local terms energy: -118.873771 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -3.972 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -204.371405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.371405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.371405 (E_RNA) where: Base-Base interactions energy: -75.763 where: short stacking energy: -60.908 Base-Backbone interact. energy: -2.689 local terms energy: -125.919321 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: 1.995 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -743.534350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.534350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.534350 (E_RNA) where: Base-Base interactions energy: -509.560 where: short stacking energy: -214.955 Base-Backbone interact. energy: -2.383 local terms energy: -231.590585 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -730.411363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.411363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.411363 (E_RNA) where: Base-Base interactions energy: -506.424 where: short stacking energy: -201.350 Base-Backbone interact. energy: -0.633 local terms energy: -223.354922 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -674.509412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.509412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.509412 (E_RNA) where: Base-Base interactions energy: -460.066 where: short stacking energy: -224.300 Base-Backbone interact. energy: 0.667 local terms energy: -215.110502 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -677.133513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.133513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.133513 (E_RNA) where: Base-Base interactions energy: -477.675 where: short stacking energy: -207.854 Base-Backbone interact. energy: 3.024 local terms energy: -202.482599 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -600.600954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.600954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600954 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -177.515 Base-Backbone interact. energy: -0.896 local terms energy: -211.258970 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -520.270519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.270519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.270519 (E_RNA) where: Base-Base interactions energy: -347.976 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.395 local terms energy: -171.899939 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -35.997 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -473.069478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.069478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.069478 (E_RNA) where: Base-Base interactions energy: -291.281 where: short stacking energy: -146.373 Base-Backbone interact. energy: -1.066 local terms energy: -180.722891 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -38.071 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -422.075476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.075476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.075476 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -112.853 Base-Backbone interact. energy: -0.793 local terms energy: -153.201584 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -265.099256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.099256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.099256 (E_RNA) where: Base-Base interactions energy: -129.737 where: short stacking energy: -82.772 Base-Backbone interact. energy: 0.151 local terms energy: -135.512614 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -11.331 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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -193.235910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.235910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.235910 (E_RNA) where: Base-Base interactions energy: -75.876 where: short stacking energy: -63.295 Base-Backbone interact. energy: 2.345 local terms energy: -119.704988 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -732.652272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.652272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.652272 (E_RNA) where: Base-Base interactions energy: -507.508 where: short stacking energy: -228.524 Base-Backbone interact. energy: -0.947 local terms energy: -224.197849 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -68.915 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -735.608074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.608074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.608074 (E_RNA) where: Base-Base interactions energy: -509.599 where: short stacking energy: -210.077 Base-Backbone interact. energy: -2.058 local terms energy: -223.951875 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -696.710130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.710130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.710130 (E_RNA) where: Base-Base interactions energy: -469.585 where: short stacking energy: -202.695 Base-Backbone interact. energy: 0.372 local terms energy: -227.497464 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -55.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -645.758756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.758756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.758756 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -194.768 Base-Backbone interact. energy: -1.637 local terms energy: -216.998975 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -538.537070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.537070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.537070 (E_RNA) where: Base-Base interactions energy: -359.332 where: short stacking energy: -157.458 Base-Backbone interact. energy: 3.787 local terms energy: -182.991716 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -587.617534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.617534 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -175.816 Base-Backbone interact. energy: 1.430 local terms energy: -191.403944 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -56.044 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: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -480.735762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.735762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.735762 (E_RNA) where: Base-Base interactions energy: -308.205 where: short stacking energy: -151.597 Base-Backbone interact. energy: -0.006 local terms energy: -172.524688 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -451.310501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.310501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.310501 (E_RNA) where: Base-Base interactions energy: -283.303 where: short stacking energy: -140.356 Base-Backbone interact. energy: -0.257 local terms energy: -167.750024 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -226.444283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.444283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.444283 (E_RNA) where: Base-Base interactions energy: -94.857 where: short stacking energy: -78.266 Base-Backbone interact. energy: -0.540 local terms energy: -131.047385 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -204.985622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.985622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.985622 (E_RNA) where: Base-Base interactions energy: -83.063 where: short stacking energy: -58.022 Base-Backbone interact. energy: 1.621 local terms energy: -123.543159 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -21.938 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: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -718.370503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.370503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.370503 (E_RNA) where: Base-Base interactions energy: -489.070 where: short stacking energy: -205.069 Base-Backbone interact. energy: -0.884 local terms energy: -228.416511 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -64.950 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -726.194192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.194192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.194192 (E_RNA) where: Base-Base interactions energy: -487.569 where: short stacking energy: -207.411 Base-Backbone interact. energy: -0.799 local terms energy: -237.826528 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -57.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -708.198528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.198528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.198528 (E_RNA) where: Base-Base interactions energy: -478.326 where: short stacking energy: -201.788 Base-Backbone interact. energy: 0.495 local terms energy: -230.367335 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -61.657 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -664.296496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.296496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.296496 (E_RNA) where: Base-Base interactions energy: -449.549 where: short stacking energy: -210.915 Base-Backbone interact. energy: -0.227 local terms energy: -214.520524 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -527.886344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.886344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.886344 (E_RNA) where: Base-Base interactions energy: -333.603 where: short stacking energy: -157.850 Base-Backbone interact. energy: -2.264 local terms energy: -192.018855 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -40.586 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: 61 Temperature: 1.150000 Total energy: -597.117793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.117793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117793 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -176.059 Base-Backbone interact. energy: 0.377 local terms energy: -196.755682 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -490.535020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.535020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.535020 (E_RNA) where: Base-Base interactions energy: -335.882 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.236 local terms energy: -154.416377 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -455.808180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.808180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.808180 (E_RNA) where: Base-Base interactions energy: -279.882 where: short stacking energy: -119.588 Base-Backbone interact. energy: -1.280 local terms energy: -174.645644 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -27.334 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -226.759527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.759527 (E_RNA) where: Base-Base interactions energy: -101.295 where: short stacking energy: -66.584 Base-Backbone interact. energy: -0.760 local terms energy: -124.704409 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -190.993853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.993853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.993853 (E_RNA) where: Base-Base interactions energy: -69.315 where: short stacking energy: -51.806 Base-Backbone interact. energy: -0.361 local terms energy: -121.317678 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -16.446 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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -750.000328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.000328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.000328 (E_RNA) where: Base-Base interactions energy: -510.145 where: short stacking energy: -219.682 Base-Backbone interact. energy: -0.488 local terms energy: -239.367056 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -711.214175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.214175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.214175 (E_RNA) where: Base-Base interactions energy: -490.514 where: short stacking energy: -209.147 Base-Backbone interact. energy: -1.932 local terms energy: -218.768347 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -65.470 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -690.910032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.910032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.910032 (E_RNA) where: Base-Base interactions energy: -476.136 where: short stacking energy: -216.027 Base-Backbone interact. energy: -1.553 local terms energy: -213.220629 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -661.114796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.114796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.114796 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -201.708 Base-Backbone interact. energy: -0.855 local terms energy: -215.858322 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -53.728 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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -620.270210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.270210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.270210 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -186.640 Base-Backbone interact. energy: 1.930 local terms energy: -197.643489 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -56.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -547.259018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.259018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.259018 (E_RNA) where: Base-Base interactions energy: -356.913 where: short stacking energy: -160.738 Base-Backbone interact. energy: -3.308 local terms energy: -187.038011 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -469.030545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.030545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.030545 (E_RNA) where: Base-Base interactions energy: -293.915 where: short stacking energy: -136.784 Base-Backbone interact. energy: -1.240 local terms energy: -173.876323 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -443.752180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.752180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.752180 (E_RNA) where: Base-Base interactions energy: -262.591 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.705 local terms energy: -180.456159 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -204.828840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.828840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.828840 (E_RNA) where: Base-Base interactions energy: -71.761 where: short stacking energy: -53.449 Base-Backbone interact. energy: -0.808 local terms energy: -132.259254 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: 7.609 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -192.589620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.589620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.589620 (E_RNA) where: Base-Base interactions energy: -82.080 where: short stacking energy: -61.373 Base-Backbone interact. energy: -0.509 local terms energy: -110.000566 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: 6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -738.082799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.082799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.082799 (E_RNA) where: Base-Base interactions energy: -520.736 where: short stacking energy: -207.418 Base-Backbone interact. energy: 0.267 local terms energy: -217.613940 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -59.028 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -712.291779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.291779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.291779 (E_RNA) where: Base-Base interactions energy: -490.017 where: short stacking energy: -201.418 Base-Backbone interact. energy: -0.859 local terms energy: -221.415435 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -682.983255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.983255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.983255 (E_RNA) where: Base-Base interactions energy: -464.395 where: short stacking energy: -208.505 Base-Backbone interact. energy: -1.427 local terms energy: -217.161013 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -54.276 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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -646.474492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.474492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.474492 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -185.212 Base-Backbone interact. energy: -0.688 local terms energy: -221.012170 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -54.870 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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -602.746032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.746032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.746032 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -171.475 Base-Backbone interact. energy: -2.214 local terms energy: -184.316860 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -519.300237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.300237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.300237 (E_RNA) where: Base-Base interactions energy: -346.161 where: short stacking energy: -145.681 Base-Backbone interact. energy: -1.108 local terms energy: -172.031331 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -413.981656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.981656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.981656 (E_RNA) where: Base-Base interactions energy: -241.781 where: short stacking energy: -110.687 Base-Backbone interact. energy: 2.652 local terms energy: -174.852888 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -428.879342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.879342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.879342 (E_RNA) where: Base-Base interactions energy: -258.919 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.634 local terms energy: -169.325918 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -208.999562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.999562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.999562 (E_RNA) where: Base-Base interactions energy: -93.595 where: short stacking energy: -63.666 Base-Backbone interact. energy: 1.563 local terms energy: -116.966868 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: 6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -196.271976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.271976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.271976 (E_RNA) where: Base-Base interactions energy: -65.712 where: short stacking energy: -54.640 Base-Backbone interact. energy: -1.033 local terms energy: -129.527446 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: 6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -733.361263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.361263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.361263 (E_RNA) where: Base-Base interactions energy: -518.816 where: short stacking energy: -227.399 Base-Backbone interact. energy: -1.496 local terms energy: -213.048902 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -695.832999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.832999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.832999 (E_RNA) where: Base-Base interactions energy: -473.527 where: short stacking energy: -193.604 Base-Backbone interact. energy: -2.427 local terms energy: -219.878890 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -61.912 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: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -680.777792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.777792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.777792 (E_RNA) where: Base-Base interactions energy: -459.655 where: short stacking energy: -187.335 Base-Backbone interact. energy: -1.099 local terms energy: -220.023958 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -643.678124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.678124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.678124 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -208.131 Base-Backbone interact. energy: -0.126 local terms energy: -216.603583 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -61.621 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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -622.277128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.277128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.277128 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.961 local terms energy: -201.041337 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -500.487101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.487101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487101 (E_RNA) where: Base-Base interactions energy: -344.136 where: short stacking energy: -143.499 Base-Backbone interact. energy: -0.907 local terms energy: -155.443617 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -457.352906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.352906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.352906 (E_RNA) where: Base-Base interactions energy: -280.212 where: short stacking energy: -132.429 Base-Backbone interact. energy: -0.791 local terms energy: -176.349095 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -26.135 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -380.410512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.410512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.410512 (E_RNA) where: Base-Base interactions energy: -220.015 where: short stacking energy: -110.307 Base-Backbone interact. energy: -1.715 local terms energy: -158.680231 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -11.784 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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -208.950924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.950924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.950924 (E_RNA) where: Base-Base interactions energy: -78.786 where: short stacking energy: -56.546 Base-Backbone interact. energy: 1.570 local terms energy: -131.734750 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -198.129616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.129616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.129616 (E_RNA) where: Base-Base interactions energy: -74.167 where: short stacking energy: -56.104 Base-Backbone interact. energy: -1.270 local terms energy: -122.693168 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: 3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -728.486683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.486683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.486683 (E_RNA) where: Base-Base interactions energy: -495.867 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.758 local terms energy: -231.861926 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -54.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -713.813776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.813776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.813776 (E_RNA) where: Base-Base interactions energy: -498.333 where: short stacking energy: -208.663 Base-Backbone interact. energy: -1.241 local terms energy: -214.239304 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -54.427 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -717.004448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.004448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.004448 (E_RNA) where: Base-Base interactions energy: -491.295 where: short stacking energy: -207.724 Base-Backbone interact. energy: 0.434 local terms energy: -226.142651 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -59.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -675.753510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.753510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.753510 (E_RNA) where: Base-Base interactions energy: -453.255 where: short stacking energy: -210.295 Base-Backbone interact. energy: -1.441 local terms energy: -221.057230 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -59.327 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: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -620.477944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.477944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.477944 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -186.745 Base-Backbone interact. energy: -0.350 local terms energy: -189.317569 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -467.954969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.954969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.954969 (E_RNA) where: Base-Base interactions energy: -286.443 where: short stacking energy: -137.925 Base-Backbone interact. energy: -0.723 local terms energy: -180.789319 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -498.443127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.443127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.443127 (E_RNA) where: Base-Base interactions energy: -328.171 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.140 local terms energy: -170.132167 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -378.234317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.234317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.234317 (E_RNA) where: Base-Base interactions energy: -222.518 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.498 local terms energy: -155.217774 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -224.479530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.479530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.479530 (E_RNA) where: Base-Base interactions energy: -74.970 where: short stacking energy: -68.344 Base-Backbone interact. energy: -0.789 local terms energy: -148.720341 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -233.815086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.815086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.815086 (E_RNA) where: Base-Base interactions energy: -96.234 where: short stacking energy: -94.512 Base-Backbone interact. energy: 4.909 local terms energy: -142.490238 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -719.081570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.081570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.081570 (E_RNA) where: Base-Base interactions energy: -482.938 where: short stacking energy: -209.981 Base-Backbone interact. energy: -1.886 local terms energy: -234.257406 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -60.576 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: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -725.766659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.766659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.766659 (E_RNA) where: Base-Base interactions energy: -482.819 where: short stacking energy: -206.771 Base-Backbone interact. energy: -0.515 local terms energy: -242.432853 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -58.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -707.682969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.682969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.682969 (E_RNA) where: Base-Base interactions energy: -484.520 where: short stacking energy: -204.109 Base-Backbone interact. energy: -1.108 local terms energy: -222.055320 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -659.052007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.052007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.052007 (E_RNA) where: Base-Base interactions energy: -458.407 where: short stacking energy: -222.608 Base-Backbone interact. energy: -0.520 local terms energy: -200.124684 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -59.902 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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -639.181104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.181104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.181104 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -210.719 Base-Backbone interact. energy: -0.901 local terms energy: -215.216668 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -55.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -462.450347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.450347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.450347 (E_RNA) where: Base-Base interactions energy: -282.480 where: short stacking energy: -136.049 Base-Backbone interact. energy: 0.667 local terms energy: -180.637903 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -474.177252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.177252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.177252 (E_RNA) where: Base-Base interactions energy: -301.070 where: short stacking energy: -135.386 Base-Backbone interact. energy: 2.399 local terms energy: -175.505859 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -371.849825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.849825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.849825 (E_RNA) where: Base-Base interactions energy: -218.397 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.284 local terms energy: -153.168586 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -15.904 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: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -255.905616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.905616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.905616 (E_RNA) where: Base-Base interactions energy: -118.824 where: short stacking energy: -64.231 Base-Backbone interact. energy: -1.122 local terms energy: -135.959499 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -187.831328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.831328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.831328 (E_RNA) where: Base-Base interactions energy: -70.156 where: short stacking energy: -65.525 Base-Backbone interact. energy: -0.448 local terms energy: -117.227867 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: 6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -740.269492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.269492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.269492 (E_RNA) where: Base-Base interactions energy: -506.194 where: short stacking energy: -220.365 Base-Backbone interact. energy: -0.177 local terms energy: -233.897864 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -737.495743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.495743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.495743 (E_RNA) where: Base-Base interactions energy: -493.466 where: short stacking energy: -219.203 Base-Backbone interact. energy: 0.998 local terms energy: -245.027160 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -68.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -693.088809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.088809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.088809 (E_RNA) where: Base-Base interactions energy: -473.021 where: short stacking energy: -193.695 Base-Backbone interact. energy: 0.011 local terms energy: -220.079388 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -54.461 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -656.416327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.416327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.416327 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -199.268 Base-Backbone interact. energy: -0.176 local terms energy: -218.837934 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -616.276077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.276077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.276077 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -188.758 Base-Backbone interact. energy: -1.083 local terms energy: -193.602634 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -518.258863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.258863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.258863 (E_RNA) where: Base-Base interactions energy: -334.351 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.694 local terms energy: -183.214574 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -37.992 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -444.346070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.346070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.346070 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.311 local terms energy: -176.204719 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -272.256200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.256200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.256200 (E_RNA) where: Base-Base interactions energy: -140.665 where: short stacking energy: -82.873 Base-Backbone interact. energy: 0.353 local terms energy: -131.943607 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -1.962 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -341.653588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.653588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.653588 (E_RNA) where: Base-Base interactions energy: -216.237 where: short stacking energy: -96.290 Base-Backbone interact. energy: -0.092 local terms energy: -125.324634 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -196.692683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.692683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.692683 (E_RNA) where: Base-Base interactions energy: -69.164 where: short stacking energy: -51.511 Base-Backbone interact. energy: 1.623 local terms energy: -129.151783 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: 6.931 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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -729.786965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.786965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.786965 (E_RNA) where: Base-Base interactions energy: -505.119 where: short stacking energy: -211.977 Base-Backbone interact. energy: -0.828 local terms energy: -223.840040 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -63.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -705.264438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.264438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.264438 (E_RNA) where: Base-Base interactions energy: -481.364 where: short stacking energy: -212.790 Base-Backbone interact. energy: 0.006 local terms energy: -223.906904 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -672.453006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.453006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.453006 (E_RNA) where: Base-Base interactions energy: -455.820 where: short stacking energy: -224.065 Base-Backbone interact. energy: -0.431 local terms energy: -216.202219 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -61.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -692.293168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.293168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.293168 (E_RNA) where: Base-Base interactions energy: -467.286 where: short stacking energy: -209.039 Base-Backbone interact. energy: -1.424 local terms energy: -223.582914 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -58.345 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -602.012986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.012986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012986 (E_RNA) where: Base-Base interactions energy: -382.210 where: short stacking energy: -175.522 Base-Backbone interact. energy: -1.159 local terms energy: -218.644454 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -511.955974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.955974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.955974 (E_RNA) where: Base-Base interactions energy: -337.457 where: short stacking energy: -148.318 Base-Backbone interact. energy: -1.037 local terms energy: -173.462874 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -24.570 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -447.937955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.937955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.937955 (E_RNA) where: Base-Base interactions energy: -279.375 where: short stacking energy: -142.127 Base-Backbone interact. energy: -0.611 local terms energy: -167.952141 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -305.023265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.023265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.023265 (E_RNA) where: Base-Base interactions energy: -160.681 where: short stacking energy: -95.943 Base-Backbone interact. energy: -0.416 local terms energy: -143.925438 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -29.298 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: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -353.581034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.581034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.581034 (E_RNA) where: Base-Base interactions energy: -213.401 where: short stacking energy: -109.687 Base-Backbone interact. energy: -0.776 local terms energy: -139.404085 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -25.262 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: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -223.453008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.453008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.453008 (E_RNA) where: Base-Base interactions energy: -94.337 where: short stacking energy: -81.955 Base-Backbone interact. energy: -0.984 local terms energy: -128.131709 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -6.064 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -719.749188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.749188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.749188 (E_RNA) where: Base-Base interactions energy: -496.426 where: short stacking energy: -226.810 Base-Backbone interact. energy: -0.622 local terms energy: -222.701350 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -717.449908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.449908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.449908 (E_RNA) where: Base-Base interactions energy: -503.609 where: short stacking energy: -200.946 Base-Backbone interact. energy: -1.179 local terms energy: -212.662223 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -55.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -689.162899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.162899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.162899 (E_RNA) where: Base-Base interactions energy: -454.744 where: short stacking energy: -215.263 Base-Backbone interact. energy: -0.620 local terms energy: -233.798146 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -67.756 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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -670.464716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.464716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.464716 (E_RNA) where: Base-Base interactions energy: -464.493 where: short stacking energy: -193.410 Base-Backbone interact. energy: 1.341 local terms energy: -207.312804 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -54.701 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: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -610.639995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.639995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639995 (E_RNA) where: Base-Base interactions energy: -401.806 where: short stacking energy: -182.762 Base-Backbone interact. energy: -0.143 local terms energy: -208.691613 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -508.057106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.057106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.057106 (E_RNA) where: Base-Base interactions energy: -325.983 where: short stacking energy: -146.002 Base-Backbone interact. energy: -2.845 local terms energy: -179.228661 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -35.750 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -467.720526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.720526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.720526 (E_RNA) where: Base-Base interactions energy: -286.502 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.368 local terms energy: -180.850684 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -39.529 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -350.818954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.818954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.818954 (E_RNA) where: Base-Base interactions energy: -209.236 where: short stacking energy: -114.185 Base-Backbone interact. energy: -0.501 local terms energy: -141.081565 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -12.599 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: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -361.164851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.164851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.164851 (E_RNA) where: Base-Base interactions energy: -231.171 where: short stacking energy: -100.316 Base-Backbone interact. energy: 2.429 local terms energy: -132.423360 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -20.085 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: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -188.501907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.501907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.501907 (E_RNA) where: Base-Base interactions energy: -72.296 where: short stacking energy: -59.574 Base-Backbone interact. energy: 2.897 local terms energy: -119.103172 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -10.981 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -766.867530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.867530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.867530 (E_RNA) where: Base-Base interactions energy: -530.957 where: short stacking energy: -214.423 Base-Backbone interact. energy: -1.019 local terms energy: -234.891838 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -708.919400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.919400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.919400 (E_RNA) where: Base-Base interactions energy: -490.355 where: short stacking energy: -223.401 Base-Backbone interact. energy: -1.560 local terms energy: -217.004676 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -66.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -696.164137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.164137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.164137 (E_RNA) where: Base-Base interactions energy: -479.945 where: short stacking energy: -207.849 Base-Backbone interact. energy: -0.187 local terms energy: -216.031678 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -56.392 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: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -650.004874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.004874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.004874 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -197.022 Base-Backbone interact. energy: -0.032 local terms energy: -226.194145 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -64.466 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: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -634.274381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.274381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.274381 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -198.322 Base-Backbone interact. energy: -0.720 local terms energy: -206.301054 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -54.139 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -501.444135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.444135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.444135 (E_RNA) where: Base-Base interactions energy: -315.940 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.768 local terms energy: -184.736425 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -33.928 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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -424.380863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.380863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.380863 (E_RNA) where: Base-Base interactions energy: -253.517 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.584 local terms energy: -170.279977 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -345.815647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.815647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.815647 (E_RNA) where: Base-Base interactions energy: -205.615 where: short stacking energy: -120.448 Base-Backbone interact. energy: -1.401 local terms energy: -138.799614 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -27.510 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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -354.755835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.755835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.755835 (E_RNA) where: Base-Base interactions energy: -194.861 where: short stacking energy: -102.389 Base-Backbone interact. energy: -1.795 local terms energy: -158.099588 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -18.687 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -188.617398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.617398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.617398 (E_RNA) where: Base-Base interactions energy: -75.189 where: short stacking energy: -64.522 Base-Backbone interact. energy: 1.617 local terms energy: -115.045123 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: 6.266 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -741.059697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.059697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.059697 (E_RNA) where: Base-Base interactions energy: -525.774 where: short stacking energy: -202.883 Base-Backbone interact. energy: -1.977 local terms energy: -213.308598 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -720.984361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.984361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.984361 (E_RNA) where: Base-Base interactions energy: -500.241 where: short stacking energy: -197.307 Base-Backbone interact. energy: -0.852 local terms energy: -219.892316 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -55.257 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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -702.563882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.563882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.563882 (E_RNA) where: Base-Base interactions energy: -489.163 where: short stacking energy: -209.126 Base-Backbone interact. energy: -1.448 local terms energy: -211.952618 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -630.408800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.408800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.408800 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -171.251 Base-Backbone interact. energy: -2.202 local terms energy: -213.757119 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -629.809245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.809245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.809245 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -193.711 Base-Backbone interact. energy: 0.187 local terms energy: -220.444310 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -59.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -466.963933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.963933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.963933 (E_RNA) where: Base-Base interactions energy: -298.702 where: short stacking energy: -151.315 Base-Backbone interact. energy: -0.999 local terms energy: -167.262976 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -490.593422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.593422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.593422 (E_RNA) where: Base-Base interactions energy: -323.758 where: short stacking energy: -133.123 Base-Backbone interact. energy: 0.778 local terms energy: -167.613729 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -30.005 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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -366.251822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.251822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.251822 (E_RNA) where: Base-Base interactions energy: -224.460 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.455 local terms energy: -141.337127 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -15.291 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -380.562315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.562315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.562315 (E_RNA) where: Base-Base interactions energy: -214.533 where: short stacking energy: -115.072 Base-Backbone interact. energy: 1.608 local terms energy: -167.637837 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -22.430 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: 71 Temperature: 1.350000 Total energy: -193.942456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.942456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.942456 (E_RNA) where: Base-Base interactions energy: -73.260 where: short stacking energy: -64.223 Base-Backbone interact. energy: 2.531 local terms energy: -123.213497 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -730.977537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.977537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.977537 (E_RNA) where: Base-Base interactions energy: -484.507 where: short stacking energy: -203.531 Base-Backbone interact. energy: -1.552 local terms energy: -244.918244 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -59.872 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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -708.843905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.843905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.843905 (E_RNA) where: Base-Base interactions energy: -493.271 where: short stacking energy: -208.044 Base-Backbone interact. energy: -0.610 local terms energy: -214.962766 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -701.214212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.214212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.214212 (E_RNA) where: Base-Base interactions energy: -494.838 where: short stacking energy: -211.605 Base-Backbone interact. energy: -1.040 local terms energy: -205.336297 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -63.359 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -636.691895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.691895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.691895 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -190.077 Base-Backbone interact. energy: -0.080 local terms energy: -205.957514 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -57.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -647.973293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.973293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.973293 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -197.168 Base-Backbone interact. energy: -1.161 local terms energy: -213.528018 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -58.157 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -455.069646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.069646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.069646 (E_RNA) where: Base-Base interactions energy: -298.810 where: short stacking energy: -143.079 Base-Backbone interact. energy: -0.578 local terms energy: -155.680815 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -473.062365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.062365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.062365 (E_RNA) where: Base-Base interactions energy: -299.672 where: short stacking energy: -126.110 Base-Backbone interact. energy: 1.948 local terms energy: -175.339036 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -25.015 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -367.600436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.600436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.600436 (E_RNA) where: Base-Base interactions energy: -213.494 where: short stacking energy: -104.514 Base-Backbone interact. energy: -2.211 local terms energy: -151.895890 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -21.842 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -352.664771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.664771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.664771 (E_RNA) where: Base-Base interactions energy: -208.874 where: short stacking energy: -105.656 Base-Backbone interact. energy: -2.547 local terms energy: -141.243685 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -214.509242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.509242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.509242 (E_RNA) where: Base-Base interactions energy: -94.445 where: short stacking energy: -54.281 Base-Backbone interact. energy: -1.118 local terms energy: -118.946192 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: 4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -720.035783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.035783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.035783 (E_RNA) where: Base-Base interactions energy: -502.669 where: short stacking energy: -212.218 Base-Backbone interact. energy: -1.294 local terms energy: -216.072098 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -729.026301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.026301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.026301 (E_RNA) where: Base-Base interactions energy: -497.527 where: short stacking energy: -215.473 Base-Backbone interact. energy: -0.824 local terms energy: -230.674404 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -66.294 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: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -690.258769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.258769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.258769 (E_RNA) where: Base-Base interactions energy: -458.722 where: short stacking energy: -206.459 Base-Backbone interact. energy: -1.445 local terms energy: -230.091517 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -58.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -678.700642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.700642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.700642 (E_RNA) where: Base-Base interactions energy: -455.322 where: short stacking energy: -200.669 Base-Backbone interact. energy: -0.262 local terms energy: -223.116604 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -617.244813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.244813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.244813 (E_RNA) where: Base-Base interactions energy: -413.871 where: short stacking energy: -178.338 Base-Backbone interact. energy: -0.573 local terms energy: -202.800196 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -477.969112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.969112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.969112 (E_RNA) where: Base-Base interactions energy: -314.983 where: short stacking energy: -146.405 Base-Backbone interact. energy: -1.036 local terms energy: -161.950712 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -22.022 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: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -492.632521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.632521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.632521 (E_RNA) where: Base-Base interactions energy: -321.085 where: short stacking energy: -140.359 Base-Backbone interact. energy: 2.443 local terms energy: -173.989907 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -28.469 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -356.403719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.403719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.403719 (E_RNA) where: Base-Base interactions energy: -201.028 where: short stacking energy: -100.317 Base-Backbone interact. energy: 0.592 local terms energy: -155.968537 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -19.076 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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -374.003517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.003517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.003517 (E_RNA) where: Base-Base interactions energy: -212.568 where: short stacking energy: -116.780 Base-Backbone interact. energy: 0.685 local terms energy: -162.120809 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -20.982 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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -241.329407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.329407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.329407 (E_RNA) where: Base-Base interactions energy: -113.690 where: short stacking energy: -69.150 Base-Backbone interact. energy: 1.513 local terms energy: -129.152633 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -742.221949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.221949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.221949 (E_RNA) where: Base-Base interactions energy: -510.029 where: short stacking energy: -223.575 Base-Backbone interact. energy: -1.412 local terms energy: -230.780548 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -68.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -718.354201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.354201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.354201 (E_RNA) where: Base-Base interactions energy: -498.315 where: short stacking energy: -215.330 Base-Backbone interact. energy: -1.312 local terms energy: -218.726771 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -63.433 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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -667.019261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.019261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.019261 (E_RNA) where: Base-Base interactions energy: -465.000 where: short stacking energy: -187.764 Base-Backbone interact. energy: -0.558 local terms energy: -201.461286 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -648.969442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.969442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.969442 (E_RNA) where: Base-Base interactions energy: -447.763 where: short stacking energy: -183.801 Base-Backbone interact. energy: -0.835 local terms energy: -200.371417 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -616.057959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.057959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.057959 (E_RNA) where: Base-Base interactions energy: -404.834 where: short stacking energy: -186.393 Base-Backbone interact. energy: -0.305 local terms energy: -210.918487 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -498.490302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.490302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.490302 (E_RNA) where: Base-Base interactions energy: -343.288 where: short stacking energy: -157.097 Base-Backbone interact. energy: 2.528 local terms energy: -157.730366 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -34.662 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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -515.903714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.903714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.903714 (E_RNA) where: Base-Base interactions energy: -337.592 where: short stacking energy: -139.695 Base-Backbone interact. energy: -1.982 local terms energy: -176.329560 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -31.710 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -351.688526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688526 (E_RNA) where: Base-Base interactions energy: -202.051 where: short stacking energy: -115.638 Base-Backbone interact. energy: 0.047 local terms energy: -149.683981 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -27.041 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: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -344.987477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.987477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.987477 (E_RNA) where: Base-Base interactions energy: -213.847 where: short stacking energy: -95.491 Base-Backbone interact. energy: 5.191 local terms energy: -136.331938 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -216.722695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.722695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.722695 (E_RNA) where: Base-Base interactions energy: -91.414 where: short stacking energy: -65.235 Base-Backbone interact. energy: -1.588 local terms energy: -123.720979 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: 2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -733.172302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.172302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.172302 (E_RNA) where: Base-Base interactions energy: -490.977 where: short stacking energy: -204.475 Base-Backbone interact. energy: -1.547 local terms energy: -240.648562 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -709.218428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.218428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.218428 (E_RNA) where: Base-Base interactions energy: -479.861 where: short stacking energy: -214.877 Base-Backbone interact. energy: -0.705 local terms energy: -228.651933 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -61.752 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: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -661.508120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.508120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.508120 (E_RNA) where: Base-Base interactions energy: -457.178 where: short stacking energy: -184.092 Base-Backbone interact. energy: -0.502 local terms energy: -203.827330 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -671.486716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.486716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.486716 (E_RNA) where: Base-Base interactions energy: -463.961 where: short stacking energy: -206.993 Base-Backbone interact. energy: -1.341 local terms energy: -206.184101 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -58.618 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: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -613.159379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.159379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.159379 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.925 local terms energy: -213.294505 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -556.356882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.356882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.356882 (E_RNA) where: Base-Base interactions energy: -368.740 where: short stacking energy: -174.953 Base-Backbone interact. energy: 0.703 local terms energy: -188.319446 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -482.794522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.794522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.794522 (E_RNA) where: Base-Base interactions energy: -327.158 where: short stacking energy: -133.503 Base-Backbone interact. energy: -1.780 local terms energy: -153.856110 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -18.264 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: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -356.003444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.003444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.003444 (E_RNA) where: Base-Base interactions energy: -203.195 where: short stacking energy: -102.618 Base-Backbone interact. energy: -1.189 local terms energy: -151.619360 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -364.463031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.463031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.463031 (E_RNA) where: Base-Base interactions energy: -206.302 where: short stacking energy: -109.369 Base-Backbone interact. energy: 0.197 local terms energy: -158.358359 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -195.444040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.444040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.444040 (E_RNA) where: Base-Base interactions energy: -66.668 where: short stacking energy: -63.248 Base-Backbone interact. energy: -1.119 local terms energy: -127.656960 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -727.823032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.823032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.823032 (E_RNA) where: Base-Base interactions energy: -495.718 where: short stacking energy: -211.291 Base-Backbone interact. energy: 0.595 local terms energy: -232.700285 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -62.755 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: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -713.582727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.582727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.582727 (E_RNA) where: Base-Base interactions energy: -485.767 where: short stacking energy: -195.823 Base-Backbone interact. energy: -0.940 local terms energy: -226.875826 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -67.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -679.794469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.794469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.794469 (E_RNA) where: Base-Base interactions energy: -460.607 where: short stacking energy: -196.206 Base-Backbone interact. energy: -0.331 local terms energy: -218.856679 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -680.964782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.964782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.964782 (E_RNA) where: Base-Base interactions energy: -457.376 where: short stacking energy: -203.430 Base-Backbone interact. energy: -1.934 local terms energy: -221.655563 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -597.806294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.806294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.806294 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -182.002 Base-Backbone interact. energy: -1.350 local terms energy: -209.466188 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -565.174626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.174626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174626 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -170.402 Base-Backbone interact. energy: -1.616 local terms energy: -184.155759 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -519.676028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.676028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.676028 (E_RNA) where: Base-Base interactions energy: -342.486 where: short stacking energy: -145.087 Base-Backbone interact. energy: -1.138 local terms energy: -176.051985 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -350.858746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.858746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.858746 (E_RNA) where: Base-Base interactions energy: -206.291 where: short stacking energy: -107.290 Base-Backbone interact. energy: -0.495 local terms energy: -144.072504 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -16.489 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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -353.079712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.079712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.079712 (E_RNA) where: Base-Base interactions energy: -208.198 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.643 local terms energy: -144.238129 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -181.788373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.788373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.788373 (E_RNA) where: Base-Base interactions energy: -64.962 where: short stacking energy: -54.757 Base-Backbone interact. energy: -0.228 local terms energy: -116.598261 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: 1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -731.244338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.244338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.244338 (E_RNA) where: Base-Base interactions energy: -507.814 where: short stacking energy: -221.288 Base-Backbone interact. energy: 1.278 local terms energy: -224.708184 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -57.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -708.323631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.323631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.323631 (E_RNA) where: Base-Base interactions energy: -480.491 where: short stacking energy: -200.371 Base-Backbone interact. energy: -1.546 local terms energy: -226.285929 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -64.942 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -677.924737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.924737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.924737 (E_RNA) where: Base-Base interactions energy: -461.548 where: short stacking energy: -196.682 Base-Backbone interact. energy: -1.678 local terms energy: -214.697932 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -681.767564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.767564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.767564 (E_RNA) where: Base-Base interactions energy: -459.910 where: short stacking energy: -194.253 Base-Backbone interact. energy: -1.109 local terms energy: -220.747914 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -58.319 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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -615.120059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.120059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.120059 (E_RNA) where: Base-Base interactions energy: -406.825 where: short stacking energy: -188.349 Base-Backbone interact. energy: -0.998 local terms energy: -207.297632 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -54.827 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -572.394629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.394629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394629 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.504 local terms energy: -190.536523 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -548.375111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.375111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375111 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -153.903 Base-Backbone interact. energy: 0.756 local terms energy: -177.456466 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -20.436 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: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -379.785353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.785353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.785353 (E_RNA) where: Base-Base interactions energy: -233.223 where: short stacking energy: -112.824 Base-Backbone interact. energy: 0.170 local terms energy: -146.731490 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -327.804016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.804016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.804016 (E_RNA) where: Base-Base interactions energy: -185.745 where: short stacking energy: -106.609 Base-Backbone interact. energy: -0.437 local terms energy: -141.621968 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -11.829 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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -203.284758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.284758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.284758 (E_RNA) where: Base-Base interactions energy: -72.672 where: short stacking energy: -55.321 Base-Backbone interact. energy: 3.929 local terms energy: -134.541282 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -733.988824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.988824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.988824 (E_RNA) where: Base-Base interactions energy: -522.733 where: short stacking energy: -217.906 Base-Backbone interact. energy: 0.502 local terms energy: -211.757739 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -62.529 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -706.172250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.172250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.172250 (E_RNA) where: Base-Base interactions energy: -481.270 where: short stacking energy: -215.878 Base-Backbone interact. energy: -0.296 local terms energy: -224.606209 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -697.600154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.600154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.600154 (E_RNA) where: Base-Base interactions energy: -478.463 where: short stacking energy: -195.450 Base-Backbone interact. energy: -0.989 local terms energy: -218.147752 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -52.916 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: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -651.460737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.460737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.460737 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -184.119 Base-Backbone interact. energy: 2.592 local terms energy: -220.451474 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -610.263612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.263612 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -184.923 Base-Backbone interact. energy: -0.823 local terms energy: -198.596711 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -549.429946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429946 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.288 local terms energy: -177.496015 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -497.102421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.102421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.102421 (E_RNA) where: Base-Base interactions energy: -326.139 where: short stacking energy: -141.521 Base-Backbone interact. energy: 0.368 local terms energy: -171.332305 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -354.996938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.996938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.996938 (E_RNA) where: Base-Base interactions energy: -207.661 where: short stacking energy: -107.298 Base-Backbone interact. energy: 0.349 local terms energy: -147.685306 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -17.424 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: 78 Temperature: 1.300000 Total energy: -317.756483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.756483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.756483 (E_RNA) where: Base-Base interactions energy: -172.950 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.307 local terms energy: -144.499991 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -207.301627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.301627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.301627 (E_RNA) where: Base-Base interactions energy: -64.265 where: short stacking energy: -61.648 Base-Backbone interact. energy: -1.326 local terms energy: -141.711275 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -26.399 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: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -732.292600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.292600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.292600 (E_RNA) where: Base-Base interactions energy: -505.870 where: short stacking energy: -209.275 Base-Backbone interact. energy: -1.487 local terms energy: -224.935138 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -59.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -731.651814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.651814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.651814 (E_RNA) where: Base-Base interactions energy: -497.541 where: short stacking energy: -213.106 Base-Backbone interact. energy: -0.656 local terms energy: -233.454381 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -695.281876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.281876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.281876 (E_RNA) where: Base-Base interactions energy: -483.700 where: short stacking energy: -221.368 Base-Backbone interact. energy: -0.808 local terms energy: -210.774284 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -657.201597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.201597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.201597 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -200.295 Base-Backbone interact. energy: -1.344 local terms energy: -225.160480 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -611.817916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.817916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.817916 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.941 local terms energy: -185.016850 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -547.255242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.255242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.255242 (E_RNA) where: Base-Base interactions energy: -360.459 where: short stacking energy: -170.151 Base-Backbone interact. energy: 0.247 local terms energy: -187.042954 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -46.003 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -459.999053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.999053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.999053 (E_RNA) where: Base-Base interactions energy: -287.095 where: short stacking energy: -119.345 Base-Backbone interact. energy: -1.059 local terms energy: -171.845162 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -22.808 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -346.985921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.985921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.985921 (E_RNA) where: Base-Base interactions energy: -189.520 where: short stacking energy: -97.333 Base-Backbone interact. energy: -0.536 local terms energy: -156.930438 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -23.940 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -362.534682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.534682 (E_RNA) where: Base-Base interactions energy: -213.560 where: short stacking energy: -96.756 Base-Backbone interact. energy: 0.226 local terms energy: -149.200314 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -198.193718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.193718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.193718 (E_RNA) where: Base-Base interactions energy: -71.863 where: short stacking energy: -51.965 Base-Backbone interact. energy: -0.218 local terms energy: -126.112923 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: 5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -727.592993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.592993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.592993 (E_RNA) where: Base-Base interactions energy: -511.550 where: short stacking energy: -210.016 Base-Backbone interact. energy: -1.470 local terms energy: -214.572305 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -711.158713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.158713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.158713 (E_RNA) where: Base-Base interactions energy: -490.213 where: short stacking energy: -204.818 Base-Backbone interact. energy: 0.329 local terms energy: -221.274614 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -674.809494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.809494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.809494 (E_RNA) where: Base-Base interactions energy: -462.306 where: short stacking energy: -205.405 Base-Backbone interact. energy: 1.694 local terms energy: -214.197622 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -681.251443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.251443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.251443 (E_RNA) where: Base-Base interactions energy: -464.857 where: short stacking energy: -204.048 Base-Backbone interact. energy: -0.733 local terms energy: -215.661151 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -59.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -621.324080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.324080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.324080 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -186.717 Base-Backbone interact. energy: -0.119 local terms energy: -190.972610 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -53.079 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -539.324029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.324029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.324029 (E_RNA) where: Base-Base interactions energy: -358.384 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.833 local terms energy: -180.107525 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -33.683 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: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -467.902847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.902847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.902847 (E_RNA) where: Base-Base interactions energy: -304.185 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.918 local terms energy: -162.799804 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -319.861999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.861999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.861999 (E_RNA) where: Base-Base interactions energy: -163.500 where: short stacking energy: -86.186 Base-Backbone interact. energy: 0.047 local terms energy: -156.409630 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -16.151 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: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -357.751436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.751436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.751436 (E_RNA) where: Base-Base interactions energy: -183.338 where: short stacking energy: -110.259 Base-Backbone interact. energy: -1.244 local terms energy: -173.168763 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -31.107 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: 80 Temperature: 1.350000 Total energy: -187.304429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.304429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.304429 (E_RNA) where: Base-Base interactions energy: -85.749 where: short stacking energy: -70.610 Base-Backbone interact. energy: 3.753 local terms energy: -105.307914 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: 8.980 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: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -754.986548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.986548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.986548 (E_RNA) where: Base-Base interactions energy: -528.113 where: short stacking energy: -221.761 Base-Backbone interact. energy: -1.230 local terms energy: -225.644212 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -714.209723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.209723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.209723 (E_RNA) where: Base-Base interactions energy: -473.543 where: short stacking energy: -213.654 Base-Backbone interact. energy: 1.054 local terms energy: -241.720936 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -668.671892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.671892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.671892 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -196.722 Base-Backbone interact. energy: -0.418 local terms energy: -219.482359 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -58.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -637.453515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.453515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.453515 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -197.865 Base-Backbone interact. energy: -0.730 local terms energy: -198.245606 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -657.940030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.940030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.940030 (E_RNA) where: Base-Base interactions energy: -446.355 where: short stacking energy: -188.742 Base-Backbone interact. energy: -0.333 local terms energy: -211.252473 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -63.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -487.865046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.865046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.865046 (E_RNA) where: Base-Base interactions energy: -312.947 where: short stacking energy: -133.409 Base-Backbone interact. energy: -1.554 local terms energy: -173.364663 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -535.472585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.472585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.472585 (E_RNA) where: Base-Base interactions energy: -346.767 where: short stacking energy: -150.717 Base-Backbone interact. energy: 0.253 local terms energy: -188.958066 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -400.389901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.389901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.389901 (E_RNA) where: Base-Base interactions energy: -229.972 where: short stacking energy: -118.673 Base-Backbone interact. energy: 1.084 local terms energy: -171.501738 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -24.149 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -318.734588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.734588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.734588 (E_RNA) where: Base-Base interactions energy: -191.436 where: short stacking energy: -106.987 Base-Backbone interact. energy: -0.983 local terms energy: -126.315939 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -202.768394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.768394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.768394 (E_RNA) where: Base-Base interactions energy: -68.769 where: short stacking energy: -67.109 Base-Backbone interact. energy: 0.219 local terms energy: -134.219002 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -734.334943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.334943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.334943 (E_RNA) where: Base-Base interactions energy: -518.217 where: short stacking energy: -219.071 Base-Backbone interact. energy: -1.410 local terms energy: -214.708216 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -697.678402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.678402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.678402 (E_RNA) where: Base-Base interactions energy: -468.028 where: short stacking energy: -204.715 Base-Backbone interact. energy: -1.920 local terms energy: -227.730049 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -671.868066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.868066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.868066 (E_RNA) where: Base-Base interactions energy: -459.036 where: short stacking energy: -207.192 Base-Backbone interact. energy: -0.657 local terms energy: -212.174415 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -56.437 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: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -626.765814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.765814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.765814 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -180.775 Base-Backbone interact. energy: -1.956 local terms energy: -205.008776 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -50.778 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -646.218516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.218516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.218516 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -191.213 Base-Backbone interact. energy: -0.853 local terms energy: -202.977127 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -504.104703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.104703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.104703 (E_RNA) where: Base-Base interactions energy: -321.864 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.924 local terms energy: -181.316655 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -26.952 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -541.968632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.968632 (E_RNA) where: Base-Base interactions energy: -356.099 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.355 local terms energy: -185.514418 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -46.736 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: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -370.115124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.115124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.115124 (E_RNA) where: Base-Base interactions energy: -234.385 where: short stacking energy: -119.110 Base-Backbone interact. energy: -0.855 local terms energy: -134.875206 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -25.842 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: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -301.763736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.763736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.763736 (E_RNA) where: Base-Base interactions energy: -159.857 where: short stacking energy: -79.445 Base-Backbone interact. energy: 3.294 local terms energy: -145.200143 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -224.292973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.292973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.292973 (E_RNA) where: Base-Base interactions energy: -103.055 where: short stacking energy: -81.192 Base-Backbone interact. energy: -0.291 local terms energy: -120.946864 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -744.877706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.877706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.877706 (E_RNA) where: Base-Base interactions energy: -521.471 where: short stacking energy: -212.060 Base-Backbone interact. energy: -1.515 local terms energy: -221.892266 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -708.565517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.565517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.565517 (E_RNA) where: Base-Base interactions energy: -478.331 where: short stacking energy: -212.595 Base-Backbone interact. energy: -0.324 local terms energy: -229.910847 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -58.996 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -673.077044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.077044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.077044 (E_RNA) where: Base-Base interactions energy: -460.824 where: short stacking energy: -200.003 Base-Backbone interact. energy: -0.456 local terms energy: -211.797345 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -621.052402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.052402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.052402 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -197.556 Base-Backbone interact. energy: 0.637 local terms energy: -203.179898 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -48.709 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -658.856065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.856065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.856065 (E_RNA) where: Base-Base interactions energy: -454.680 where: short stacking energy: -210.907 Base-Backbone interact. energy: -2.443 local terms energy: -201.732896 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -576.806573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.806573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806573 (E_RNA) where: Base-Base interactions energy: -393.034 where: short stacking energy: -184.872 Base-Backbone interact. energy: -0.198 local terms energy: -183.574382 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -536.317501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.317501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.317501 (E_RNA) where: Base-Base interactions energy: -348.613 where: short stacking energy: -165.568 Base-Backbone interact. energy: 0.283 local terms energy: -187.987600 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -388.408020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.408020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.408020 (E_RNA) where: Base-Base interactions energy: -233.241 where: short stacking energy: -109.037 Base-Backbone interact. energy: 0.561 local terms energy: -155.727987 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -294.814801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.814801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.814801 (E_RNA) where: Base-Base interactions energy: -157.523 where: short stacking energy: -78.374 Base-Backbone interact. energy: -1.934 local terms energy: -135.357748 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -192.766191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.766191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.766191 (E_RNA) where: Base-Base interactions energy: -76.549 where: short stacking energy: -50.990 Base-Backbone interact. energy: -0.972 local terms energy: -115.244983 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: 3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -735.974783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.974783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.974783 (E_RNA) where: Base-Base interactions energy: -514.994 where: short stacking energy: -223.461 Base-Backbone interact. energy: -1.525 local terms energy: -219.455485 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -698.409564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.409564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.409564 (E_RNA) where: Base-Base interactions energy: -466.145 where: short stacking energy: -214.656 Base-Backbone interact. energy: -0.844 local terms energy: -231.420051 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -678.640040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.640040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.640040 (E_RNA) where: Base-Base interactions energy: -454.015 where: short stacking energy: -209.405 Base-Backbone interact. energy: -0.216 local terms energy: -224.409575 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -57.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -634.843257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.843257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.843257 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -183.734 Base-Backbone interact. energy: 0.561 local terms energy: -200.685772 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -51.109 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: 84 Temperature: 1.100000 Total energy: -618.554474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.554474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.554474 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -200.707 Base-Backbone interact. energy: -2.210 local terms energy: -186.933119 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -558.175970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.175970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.175970 (E_RNA) where: Base-Base interactions energy: -353.952 where: short stacking energy: -165.354 Base-Backbone interact. energy: 0.111 local terms energy: -204.334806 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -515.703031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.703031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.703031 (E_RNA) where: Base-Base interactions energy: -333.388 where: short stacking energy: -152.530 Base-Backbone interact. energy: -1.462 local terms energy: -180.852433 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -390.525961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.525961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.525961 (E_RNA) where: Base-Base interactions energy: -230.097 where: short stacking energy: -125.607 Base-Backbone interact. energy: 1.865 local terms energy: -162.294412 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -322.354259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.354259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.354259 (E_RNA) where: Base-Base interactions energy: -153.285 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.764 local terms energy: -168.305806 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -201.527428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.527428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.527428 (E_RNA) where: Base-Base interactions energy: -61.354 where: short stacking energy: -55.377 Base-Backbone interact. energy: -1.066 local terms energy: -139.106740 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -22.284 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: 85 Temperature: 0.900000 Total energy: -740.631976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.631976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.631976 (E_RNA) where: Base-Base interactions energy: -498.302 where: short stacking energy: -207.813 Base-Backbone interact. energy: -1.026 local terms energy: -241.303253 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -66.529 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -687.244120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.244120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.244120 (E_RNA) where: Base-Base interactions energy: -464.691 where: short stacking energy: -220.106 Base-Backbone interact. energy: -1.332 local terms energy: -221.221875 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -695.257165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.257165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.257165 (E_RNA) where: Base-Base interactions energy: -483.527 where: short stacking energy: -205.194 Base-Backbone interact. energy: 1.149 local terms energy: -212.879112 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -680.593408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.593408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.593408 (E_RNA) where: Base-Base interactions energy: -460.091 where: short stacking energy: -202.072 Base-Backbone interact. energy: -1.758 local terms energy: -218.744289 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -59.222 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: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -624.510659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.510659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.510659 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -186.614 Base-Backbone interact. energy: -0.201 local terms energy: -200.000149 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -58.319 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -526.861995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.861995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.861995 (E_RNA) where: Base-Base interactions energy: -357.472 where: short stacking energy: -167.192 Base-Backbone interact. energy: 1.510 local terms energy: -170.899613 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -24.743 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: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -515.788268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.788268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.788268 (E_RNA) where: Base-Base interactions energy: -342.078 where: short stacking energy: -157.232 Base-Backbone interact. energy: -1.499 local terms energy: -172.211393 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -37.009 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: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -366.839959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.839959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.839959 (E_RNA) where: Base-Base interactions energy: -204.186 where: short stacking energy: -112.451 Base-Backbone interact. energy: -0.040 local terms energy: -162.614117 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -30.030 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -303.450499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.450499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.450499 (E_RNA) where: Base-Base interactions energy: -169.389 where: short stacking energy: -92.991 Base-Backbone interact. energy: 0.016 local terms energy: -134.077930 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -207.968482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.968482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.968482 (E_RNA) where: Base-Base interactions energy: -80.987 where: short stacking energy: -65.516 Base-Backbone interact. energy: -1.062 local terms energy: -125.918908 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: 5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -734.213797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.213797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.213797 (E_RNA) where: Base-Base interactions energy: -489.505 where: short stacking energy: -208.191 Base-Backbone interact. energy: -0.409 local terms energy: -244.299584 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -67.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -687.516257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.516257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.516257 (E_RNA) where: Base-Base interactions energy: -451.804 where: short stacking energy: -214.401 Base-Backbone interact. energy: 1.046 local terms energy: -236.757573 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -697.003688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.003688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.003688 (E_RNA) where: Base-Base interactions energy: -479.177 where: short stacking energy: -200.604 Base-Backbone interact. energy: 5.244 local terms energy: -223.070616 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -660.983175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.983175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.983175 (E_RNA) where: Base-Base interactions energy: -453.766 where: short stacking energy: -199.058 Base-Backbone interact. energy: -0.036 local terms energy: -207.181221 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -650.393322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.393322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.393322 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -190.126 Base-Backbone interact. energy: -0.594 local terms energy: -204.986687 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -529.795619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.795619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795619 (E_RNA) where: Base-Base interactions energy: -340.880 where: short stacking energy: -148.850 Base-Backbone interact. energy: 0.323 local terms energy: -189.238748 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -32.088 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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -546.292280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.292280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.292280 (E_RNA) where: Base-Base interactions energy: -368.527 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.770 local terms energy: -176.995436 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -369.338546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.338546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.338546 (E_RNA) where: Base-Base interactions energy: -200.317 where: short stacking energy: -123.245 Base-Backbone interact. energy: -1.118 local terms energy: -167.903764 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -19.160 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -334.038292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.038292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.038292 (E_RNA) where: Base-Base interactions energy: -192.533 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.282 local terms energy: -141.222981 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -276.125429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.125429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.125429 (E_RNA) where: Base-Base interactions energy: -134.229 where: short stacking energy: -76.703 Base-Backbone interact. energy: -0.829 local terms energy: -141.067351 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -735.701926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.701926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.701926 (E_RNA) where: Base-Base interactions energy: -508.196 where: short stacking energy: -214.774 Base-Backbone interact. energy: -0.850 local terms energy: -226.656162 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -62.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -696.991803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.991803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.991803 (E_RNA) where: Base-Base interactions energy: -470.819 where: short stacking energy: -218.681 Base-Backbone interact. energy: -1.217 local terms energy: -224.956260 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -64.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -681.767515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.767515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.767515 (E_RNA) where: Base-Base interactions energy: -458.577 where: short stacking energy: -202.593 Base-Backbone interact. energy: -1.614 local terms energy: -221.577083 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -689.769543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.769543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.769543 (E_RNA) where: Base-Base interactions energy: -478.436 where: short stacking energy: -209.166 Base-Backbone interact. energy: -1.123 local terms energy: -210.210155 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -58.557 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -662.446407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.446407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.446407 (E_RNA) where: Base-Base interactions energy: -452.339 where: short stacking energy: -198.867 Base-Backbone interact. energy: -0.268 local terms energy: -209.839245 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -544.658671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.658671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.658671 (E_RNA) where: Base-Base interactions energy: -363.498 where: short stacking energy: -159.281 Base-Backbone interact. energy: -1.071 local terms energy: -180.089435 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -504.041810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.041810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.041810 (E_RNA) where: Base-Base interactions energy: -323.084 where: short stacking energy: -165.883 Base-Backbone interact. energy: 1.019 local terms energy: -181.976321 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -26.899 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -378.412617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.412617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.412617 (E_RNA) where: Base-Base interactions energy: -214.996 where: short stacking energy: -104.112 Base-Backbone interact. energy: -2.602 local terms energy: -160.814654 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -19.591 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -345.197512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.197512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.197512 (E_RNA) where: Base-Base interactions energy: -198.400 where: short stacking energy: -103.538 Base-Backbone interact. energy: 1.124 local terms energy: -147.921669 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -304.661894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.661894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.661894 (E_RNA) where: Base-Base interactions energy: -168.322 where: short stacking energy: -78.177 Base-Backbone interact. energy: 2.640 local terms energy: -138.979888 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -3.449 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -728.155406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.155406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.155406 (E_RNA) where: Base-Base interactions energy: -499.193 where: short stacking energy: -206.693 Base-Backbone interact. energy: -1.410 local terms energy: -227.552794 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -58.377 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -690.994490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.994490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.994490 (E_RNA) where: Base-Base interactions energy: -469.930 where: short stacking energy: -200.863 Base-Backbone interact. energy: 0.205 local terms energy: -221.269514 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -707.442939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.442939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.442939 (E_RNA) where: Base-Base interactions energy: -490.538 where: short stacking energy: -222.123 Base-Backbone interact. energy: -0.979 local terms energy: -215.926480 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -63.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -685.686162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.686162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.686162 (E_RNA) where: Base-Base interactions energy: -478.222 where: short stacking energy: -205.064 Base-Backbone interact. energy: -0.614 local terms energy: -206.849387 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -52.563 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: 88 Temperature: 1.100000 Total energy: -684.720736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.720736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.720736 (E_RNA) where: Base-Base interactions energy: -465.749 where: short stacking energy: -209.999 Base-Backbone interact. energy: -0.313 local terms energy: -218.659427 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -515.176083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.176083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.176083 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -126.691 Base-Backbone interact. energy: -0.512 local terms energy: -197.923127 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -471.826687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.826687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.826687 (E_RNA) where: Base-Base interactions energy: -301.136 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.435 local terms energy: -170.256361 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -370.294329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.294329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.294329 (E_RNA) where: Base-Base interactions energy: -208.131 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.707 local terms energy: -161.455552 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.880 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -330.322778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.322778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.322778 (E_RNA) where: Base-Base interactions energy: -179.613 where: short stacking energy: -95.545 Base-Backbone interact. energy: 1.117 local terms energy: -151.826871 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -330.595368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.595368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.595368 (E_RNA) where: Base-Base interactions energy: -206.346 where: short stacking energy: -98.544 Base-Backbone interact. energy: -1.009 local terms energy: -123.240337 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -0.326 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -740.415013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.415013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.415013 (E_RNA) where: Base-Base interactions energy: -501.991 where: short stacking energy: -209.666 Base-Backbone interact. energy: -2.522 local terms energy: -235.902580 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -61.626 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -694.359870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.359870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.359870 (E_RNA) where: Base-Base interactions energy: -456.743 where: short stacking energy: -209.677 Base-Backbone interact. energy: -0.769 local terms energy: -236.848105 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -59.509 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -691.302693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.302693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.302693 (E_RNA) where: Base-Base interactions energy: -483.546 where: short stacking energy: -209.747 Base-Backbone interact. energy: 4.055 local terms energy: -211.811577 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -677.978843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.978843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.978843 (E_RNA) where: Base-Base interactions energy: -475.646 where: short stacking energy: -213.654 Base-Backbone interact. energy: 0.527 local terms energy: -202.860178 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -55.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -675.617552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.617552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.617552 (E_RNA) where: Base-Base interactions energy: -451.432 where: short stacking energy: -202.944 Base-Backbone interact. energy: -0.968 local terms energy: -223.218462 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -60.277 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -519.739194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.739194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.739194 (E_RNA) where: Base-Base interactions energy: -332.506 where: short stacking energy: -176.220 Base-Backbone interact. energy: -0.410 local terms energy: -186.823756 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -505.040577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.040577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.040577 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -152.193 Base-Backbone interact. energy: 0.462 local terms energy: -164.944438 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -353.441703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.441703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.441703 (E_RNA) where: Base-Base interactions energy: -208.290 where: short stacking energy: -116.349 Base-Backbone interact. energy: 0.200 local terms energy: -145.351905 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -19.912 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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -324.740087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.740087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.740087 (E_RNA) where: Base-Base interactions energy: -182.232 where: short stacking energy: -95.120 Base-Backbone interact. energy: -1.185 local terms energy: -141.323032 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -335.426163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.426163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.426163 (E_RNA) where: Base-Base interactions energy: -192.636 where: short stacking energy: -92.259 Base-Backbone interact. energy: -0.815 local terms energy: -141.975056 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -728.439521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.439521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.439521 (E_RNA) where: Base-Base interactions energy: -502.826 where: short stacking energy: -221.208 Base-Backbone interact. energy: -0.254 local terms energy: -225.359879 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -62.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -691.269230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.269230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.269230 (E_RNA) where: Base-Base interactions energy: -474.923 where: short stacking energy: -211.425 Base-Backbone interact. energy: -3.620 local terms energy: -212.725505 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -695.306509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.306509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.306509 (E_RNA) where: Base-Base interactions energy: -483.087 where: short stacking energy: -202.817 Base-Backbone interact. energy: -1.529 local terms energy: -210.689860 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -657.775421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.775421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.775421 (E_RNA) where: Base-Base interactions energy: -453.802 where: short stacking energy: -198.467 Base-Backbone interact. energy: 0.719 local terms energy: -204.692372 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -675.602178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.602178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.602178 (E_RNA) where: Base-Base interactions energy: -461.966 where: short stacking energy: -210.561 Base-Backbone interact. energy: -0.646 local terms energy: -212.990053 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -60.209 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -523.467655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.467655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.467655 (E_RNA) where: Base-Base interactions energy: -316.996 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.721 local terms energy: -205.750910 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -513.022383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.022383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.022383 (E_RNA) where: Base-Base interactions energy: -336.640 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.365 local terms energy: -176.017255 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -34.756 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -340.876293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.876293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.876293 (E_RNA) where: Base-Base interactions energy: -185.630 where: short stacking energy: -90.352 Base-Backbone interact. energy: -0.784 local terms energy: -154.463053 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -332.488435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.488435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.488435 (E_RNA) where: Base-Base interactions energy: -195.849 where: short stacking energy: -96.904 Base-Backbone interact. energy: -0.021 local terms energy: -136.618461 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -326.233776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.233776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.233776 (E_RNA) where: Base-Base interactions energy: -169.918 where: short stacking energy: -91.655 Base-Backbone interact. energy: -2.421 local terms energy: -153.894569 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -10.513 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -739.175797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.175797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.175797 (E_RNA) where: Base-Base interactions energy: -503.773 where: short stacking energy: -214.996 Base-Backbone interact. energy: -2.072 local terms energy: -233.331360 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -60.257 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -700.053367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.053367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.053367 (E_RNA) where: Base-Base interactions energy: -485.212 where: short stacking energy: -210.375 Base-Backbone interact. energy: -0.958 local terms energy: -213.883775 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -672.984335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.984335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.984335 (E_RNA) where: Base-Base interactions energy: -454.079 where: short stacking energy: -205.725 Base-Backbone interact. energy: -1.198 local terms energy: -217.707105 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -64.426 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -683.126331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.126331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.126331 (E_RNA) where: Base-Base interactions energy: -460.840 where: short stacking energy: -191.387 Base-Backbone interact. energy: -0.424 local terms energy: -221.862172 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -53.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -650.663567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.663567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.663567 (E_RNA) where: Base-Base interactions energy: -451.480 where: short stacking energy: -197.738 Base-Backbone interact. energy: 0.357 local terms energy: -199.540410 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -526.934883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.934883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.934883 (E_RNA) where: Base-Base interactions energy: -358.086 where: short stacking energy: -157.678 Base-Backbone interact. energy: -1.251 local terms energy: -167.598028 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -498.447135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.447135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.447135 (E_RNA) where: Base-Base interactions energy: -318.858 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.511 local terms energy: -179.078444 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -394.666398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.666398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666398 (E_RNA) where: Base-Base interactions energy: -243.277 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.541 local terms energy: -150.848595 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -12.670 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -332.340989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.340989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.340989 (E_RNA) where: Base-Base interactions energy: -183.589 where: short stacking energy: -81.762 Base-Backbone interact. energy: -0.201 local terms energy: -148.551118 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -11.926 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: 91 Temperature: 1.350000 Total energy: -320.747243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.747243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.747243 (E_RNA) where: Base-Base interactions energy: -184.468 where: short stacking energy: -93.885 Base-Backbone interact. energy: -1.844 local terms energy: -134.435353 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -739.654452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.654452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.654452 (E_RNA) where: Base-Base interactions energy: -511.973 where: short stacking energy: -222.939 Base-Backbone interact. energy: -2.127 local terms energy: -225.554436 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -708.517301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.517301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.517301 (E_RNA) where: Base-Base interactions energy: -488.740 where: short stacking energy: -215.889 Base-Backbone interact. energy: 1.059 local terms energy: -220.836356 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -693.496378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.496378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.496378 (E_RNA) where: Base-Base interactions energy: -469.946 where: short stacking energy: -195.675 Base-Backbone interact. energy: -0.390 local terms energy: -223.160102 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -58.852 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -668.301283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.301283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.301283 (E_RNA) where: Base-Base interactions energy: -455.380 where: short stacking energy: -208.506 Base-Backbone interact. energy: 1.650 local terms energy: -214.571116 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -619.299746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.299746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.299746 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -165.761 Base-Backbone interact. energy: -1.320 local terms energy: -212.919566 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -536.054046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.054046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.054046 (E_RNA) where: Base-Base interactions energy: -369.998 where: short stacking energy: -155.106 Base-Backbone interact. energy: -1.531 local terms energy: -164.525764 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -492.333826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.333826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.333826 (E_RNA) where: Base-Base interactions energy: -315.162 where: short stacking energy: -147.085 Base-Backbone interact. energy: -1.214 local terms energy: -175.957719 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -368.404128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.404128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.404128 (E_RNA) where: Base-Base interactions energy: -213.938 where: short stacking energy: -109.115 Base-Backbone interact. energy: -0.804 local terms energy: -153.661819 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -19.218 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -308.263217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.263217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.263217 (E_RNA) where: Base-Base interactions energy: -173.054 where: short stacking energy: -95.726 Base-Backbone interact. energy: -0.709 local terms energy: -134.499466 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -371.156753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.156753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.156753 (E_RNA) where: Base-Base interactions energy: -218.039 where: short stacking energy: -102.692 Base-Backbone interact. energy: -1.903 local terms energy: -151.214607 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -739.039035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.039035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.039035 (E_RNA) where: Base-Base interactions energy: -514.733 where: short stacking energy: -218.041 Base-Backbone interact. energy: -1.976 local terms energy: -222.329611 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -63.197 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -720.898026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.898026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.898026 (E_RNA) where: Base-Base interactions energy: -501.120 where: short stacking energy: -220.949 Base-Backbone interact. energy: -0.603 local terms energy: -219.175249 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -688.637159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.637159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.637159 (E_RNA) where: Base-Base interactions energy: -464.434 where: short stacking energy: -212.408 Base-Backbone interact. energy: -0.668 local terms energy: -223.534973 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -68.835 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -678.746804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.746804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.746804 (E_RNA) where: Base-Base interactions energy: -455.512 where: short stacking energy: -205.322 Base-Backbone interact. energy: -0.380 local terms energy: -222.854762 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -612.507485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.507485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.507485 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.230 local terms energy: -213.931638 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -47.184 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -556.320224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.320224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320224 (E_RNA) where: Base-Base interactions energy: -359.865 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.770 local terms energy: -195.684985 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -42.019 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -482.689940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.689940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.689940 (E_RNA) where: Base-Base interactions energy: -307.722 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.673 local terms energy: -174.295094 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -363.938898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.938898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.938898 (E_RNA) where: Base-Base interactions energy: -207.034 where: short stacking energy: -108.646 Base-Backbone interact. energy: 0.917 local terms energy: -157.822076 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -18.392 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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -313.179667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.179667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.179667 (E_RNA) where: Base-Base interactions energy: -190.120 where: short stacking energy: -86.111 Base-Backbone interact. energy: 1.386 local terms energy: -124.446234 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -325.848532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.848532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.848532 (E_RNA) where: Base-Base interactions energy: -179.754 where: short stacking energy: -86.880 Base-Backbone interact. energy: 0.824 local terms energy: -146.918706 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -721.380151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.380151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.380151 (E_RNA) where: Base-Base interactions energy: -502.241 where: short stacking energy: -208.182 Base-Backbone interact. energy: -0.889 local terms energy: -218.250018 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -58.604 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -695.059244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.059244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.059244 (E_RNA) where: Base-Base interactions energy: -460.214 where: short stacking energy: -199.565 Base-Backbone interact. energy: -1.058 local terms energy: -233.786886 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -695.523907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.523907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.523907 (E_RNA) where: Base-Base interactions energy: -473.675 where: short stacking energy: -206.730 Base-Backbone interact. energy: -0.332 local terms energy: -221.517204 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -638.694446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.694446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.694446 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -202.471 Base-Backbone interact. energy: -0.067 local terms energy: -216.090987 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -603.563302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.563302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563302 (E_RNA) where: Base-Base interactions energy: -390.369 where: short stacking energy: -177.120 Base-Backbone interact. energy: -1.169 local terms energy: -212.025073 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -609.774543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.774543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.774543 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -185.138 Base-Backbone interact. energy: -0.754 local terms energy: -189.519695 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -50.353 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -481.716122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.716122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.716122 (E_RNA) where: Base-Base interactions energy: -329.678 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.711 local terms energy: -151.327206 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -365.355815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.355815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.355815 (E_RNA) where: Base-Base interactions energy: -202.599 where: short stacking energy: -115.597 Base-Backbone interact. energy: 2.040 local terms energy: -164.797494 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -338.136777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.136777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.136777 (E_RNA) where: Base-Base interactions energy: -196.626 where: short stacking energy: -103.242 Base-Backbone interact. energy: -1.278 local terms energy: -140.232165 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -14.703 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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -289.929862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.929862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.929862 (E_RNA) where: Base-Base interactions energy: -163.359 where: short stacking energy: -93.652 Base-Backbone interact. energy: -0.435 local terms energy: -126.136461 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -13.184 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: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -726.397274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.397274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.397274 (E_RNA) where: Base-Base interactions energy: -494.101 where: short stacking energy: -218.923 Base-Backbone interact. energy: -1.049 local terms energy: -231.246618 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -704.127537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.127537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.127537 (E_RNA) where: Base-Base interactions energy: -477.554 where: short stacking energy: -202.641 Base-Backbone interact. energy: 0.628 local terms energy: -227.201931 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -61.247 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -687.746395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.746395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.746395 (E_RNA) where: Base-Base interactions energy: -472.988 where: short stacking energy: -211.446 Base-Backbone interact. energy: -0.128 local terms energy: -214.630083 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -61.098 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: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -642.662021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.662021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.662021 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -202.210 Base-Backbone interact. energy: -0.174 local terms energy: -212.061520 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -63.396 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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -597.981190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.981190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.981190 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.409 local terms energy: -201.494243 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -43.355 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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -607.834023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.834023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.834023 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.415 local terms energy: -184.807517 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -47.248 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -492.786901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.786901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.786901 (E_RNA) where: Base-Base interactions energy: -328.022 where: short stacking energy: -161.239 Base-Backbone interact. energy: 3.538 local terms energy: -168.302498 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -26.454 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: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -342.877456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.877456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.877456 (E_RNA) where: Base-Base interactions energy: -188.046 where: short stacking energy: -99.511 Base-Backbone interact. energy: -1.232 local terms energy: -153.599341 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -14.832 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: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -364.844934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.844934 (E_RNA) where: Base-Base interactions energy: -201.785 where: short stacking energy: -109.101 Base-Backbone interact. energy: -0.393 local terms energy: -162.667110 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -312.588435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.588435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.588435 (E_RNA) where: Base-Base interactions energy: -181.863 where: short stacking energy: -90.223 Base-Backbone interact. energy: -1.217 local terms energy: -129.508915 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -735.900836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.900836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.900836 (E_RNA) where: Base-Base interactions energy: -500.596 where: short stacking energy: -229.430 Base-Backbone interact. energy: -0.733 local terms energy: -234.572036 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -67.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -729.670075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.670075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.670075 (E_RNA) where: Base-Base interactions energy: -506.273 where: short stacking energy: -205.367 Base-Backbone interact. energy: 0.278 local terms energy: -223.675438 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -669.679279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.679279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.679279 (E_RNA) where: Base-Base interactions energy: -456.060 where: short stacking energy: -198.835 Base-Backbone interact. energy: -0.358 local terms energy: -213.261631 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -56.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -670.118308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.118308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.118308 (E_RNA) where: Base-Base interactions energy: -454.652 where: short stacking energy: -195.685 Base-Backbone interact. energy: -0.155 local terms energy: -215.311527 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -663.793252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.793252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.793252 (E_RNA) where: Base-Base interactions energy: -460.956 where: short stacking energy: -194.820 Base-Backbone interact. energy: -0.831 local terms energy: -202.006373 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -556.796935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.796935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796935 (E_RNA) where: Base-Base interactions energy: -356.732 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.603 local terms energy: -199.462018 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -489.550672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.550672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.550672 (E_RNA) where: Base-Base interactions energy: -331.682 where: short stacking energy: -141.778 Base-Backbone interact. energy: -1.736 local terms energy: -156.132424 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -312.720396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.720396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.720396 (E_RNA) where: Base-Base interactions energy: -177.982 where: short stacking energy: -95.385 Base-Backbone interact. energy: -0.830 local terms energy: -133.908490 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -7.358 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: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -378.244449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.244449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.244449 (E_RNA) where: Base-Base interactions energy: -214.796 where: short stacking energy: -117.328 Base-Backbone interact. energy: 2.086 local terms energy: -165.533916 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -309.828690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.828690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.828690 (E_RNA) where: Base-Base interactions energy: -174.234 where: short stacking energy: -99.744 Base-Backbone interact. energy: -0.576 local terms energy: -135.018060 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -729.247844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.247844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.247844 (E_RNA) where: Base-Base interactions energy: -492.632 where: short stacking energy: -216.654 Base-Backbone interact. energy: -1.400 local terms energy: -235.215582 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -66.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -720.477754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.477754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.477754 (E_RNA) where: Base-Base interactions energy: -496.192 where: short stacking energy: -202.094 Base-Backbone interact. energy: -0.085 local terms energy: -224.200732 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -60.190 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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -684.754435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.754435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.754435 (E_RNA) where: Base-Base interactions energy: -455.951 where: short stacking energy: -206.556 Base-Backbone interact. energy: -0.148 local terms energy: -228.655232 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -61.965 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -695.588100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.588100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.588100 (E_RNA) where: Base-Base interactions energy: -470.552 where: short stacking energy: -206.453 Base-Backbone interact. energy: -1.037 local terms energy: -223.999137 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -642.714797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.714797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.714797 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -203.079 Base-Backbone interact. energy: 3.804 local terms energy: -200.692201 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -57.176 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -554.922793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.922793 (E_RNA) where: Base-Base interactions energy: -365.823 where: short stacking energy: -155.983 Base-Backbone interact. energy: -2.533 local terms energy: -186.567359 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -32.997 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: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -497.720311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.720311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.720311 (E_RNA) where: Base-Base interactions energy: -334.549 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.863 local terms energy: -162.308028 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -36.313 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: 97 Temperature: 1.250000 Total energy: -377.218796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.218796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.218796 (E_RNA) where: Base-Base interactions energy: -211.596 where: short stacking energy: -126.736 Base-Backbone interact. energy: -0.461 local terms energy: -165.162092 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -379.880095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.880095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.880095 (E_RNA) where: Base-Base interactions energy: -244.775 where: short stacking energy: -124.853 Base-Backbone interact. energy: -0.823 local terms energy: -134.281415 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -14.403 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: 97 Temperature: 1.350000 Total energy: -290.291004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.291004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.291004 (E_RNA) where: Base-Base interactions energy: -173.315 where: short stacking energy: -79.029 Base-Backbone interact. energy: -0.560 local terms energy: -116.415681 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -733.757909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.757909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.757909 (E_RNA) where: Base-Base interactions energy: -501.403 where: short stacking energy: -222.776 Base-Backbone interact. energy: -1.853 local terms energy: -230.501582 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -710.628890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.628890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.628890 (E_RNA) where: Base-Base interactions energy: -488.783 where: short stacking energy: -215.459 Base-Backbone interact. energy: -1.147 local terms energy: -220.699148 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -59.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -701.402498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.402498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.402498 (E_RNA) where: Base-Base interactions energy: -482.998 where: short stacking energy: -218.673 Base-Backbone interact. energy: -0.342 local terms energy: -218.062251 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -61.253 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -703.163453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.163453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.163453 (E_RNA) where: Base-Base interactions energy: -478.131 where: short stacking energy: -219.000 Base-Backbone interact. energy: -0.376 local terms energy: -224.656940 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -61.322 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -632.848491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.848491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.848491 (E_RNA) where: Base-Base interactions energy: -437.704 where: short stacking energy: -197.760 Base-Backbone interact. energy: 0.651 local terms energy: -195.795023 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -568.159446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159446 (E_RNA) where: Base-Base interactions energy: -383.667 where: short stacking energy: -180.916 Base-Backbone interact. energy: -0.327 local terms energy: -184.164599 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -45.973 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -562.659183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.659183 (E_RNA) where: Base-Base interactions energy: -375.032 where: short stacking energy: -155.120 Base-Backbone interact. energy: 0.268 local terms energy: -187.894657 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -344.865906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.865906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.865906 (E_RNA) where: Base-Base interactions energy: -209.843 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.367 local terms energy: -134.655956 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -23.973 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: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -378.119995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.119995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.119995 (E_RNA) where: Base-Base interactions energy: -241.005 where: short stacking energy: -99.600 Base-Backbone interact. energy: 1.510 local terms energy: -138.625147 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -292.314558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.314558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.314558 (E_RNA) where: Base-Base interactions energy: -161.908 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.739 local terms energy: -129.667096 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -11.000 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: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -746.332389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.332389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.332389 (E_RNA) where: Base-Base interactions energy: -499.980 where: short stacking energy: -214.276 Base-Backbone interact. energy: -2.205 local terms energy: -244.146936 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -69.266 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: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -699.966843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.966843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.966843 (E_RNA) where: Base-Base interactions energy: -484.456 where: short stacking energy: -203.256 Base-Backbone interact. energy: 1.309 local terms energy: -216.819543 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -57.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -680.791132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.791132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.791132 (E_RNA) where: Base-Base interactions energy: -463.304 where: short stacking energy: -210.123 Base-Backbone interact. energy: -0.238 local terms energy: -217.249874 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -680.436631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.436631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.436631 (E_RNA) where: Base-Base interactions energy: -452.889 where: short stacking energy: -190.951 Base-Backbone interact. energy: -0.366 local terms energy: -227.181472 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -659.914421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.914421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.914421 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -193.460 Base-Backbone interact. energy: -1.599 local terms energy: -220.425474 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -54.798 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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -562.415450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.415450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.415450 (E_RNA) where: Base-Base interactions energy: -372.095 where: short stacking energy: -185.983 Base-Backbone interact. energy: -0.848 local terms energy: -189.472208 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -557.352774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.352774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.352774 (E_RNA) where: Base-Base interactions energy: -378.727 where: short stacking energy: -164.497 Base-Backbone interact. energy: -1.643 local terms energy: -176.983185 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -444.562356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.562356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.562356 (E_RNA) where: Base-Base interactions energy: -277.546 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.952 local terms energy: -166.064193 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -26.792 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: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -328.018535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.018535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.018535 (E_RNA) where: Base-Base interactions energy: -184.716 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.441 local terms energy: -142.861208 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -12.900 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -295.505083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.505083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.505083 (E_RNA) where: Base-Base interactions energy: -160.270 where: short stacking energy: -94.229 Base-Backbone interact. energy: -0.915 local terms energy: -134.319407 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -733.920837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.920837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.920837 (E_RNA) where: Base-Base interactions energy: -502.166 where: short stacking energy: -220.792 Base-Backbone interact. energy: -0.819 local terms energy: -230.936210 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -64.201 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: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -702.285860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.285860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.285860 (E_RNA) where: Base-Base interactions energy: -477.695 where: short stacking energy: -207.612 Base-Backbone interact. energy: -0.901 local terms energy: -223.690218 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -698.892178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.892178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.892178 (E_RNA) where: Base-Base interactions energy: -473.761 where: short stacking energy: -207.887 Base-Backbone interact. energy: -0.808 local terms energy: -224.323713 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -59.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -646.712997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.712997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.712997 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -188.506 Base-Backbone interact. energy: -0.607 local terms energy: -215.426813 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -617.501492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.501492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.501492 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -188.492 Base-Backbone interact. energy: -0.895 local terms energy: -207.139891 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -585.022759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.022759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022759 (E_RNA) where: Base-Base interactions energy: -388.756 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.690 local terms energy: -195.577098 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -543.017400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.017400 (E_RNA) where: Base-Base interactions energy: -380.264 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.287 local terms energy: -162.467168 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -26.080 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -406.190425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.190425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.190425 (E_RNA) where: Base-Base interactions energy: -263.336 where: short stacking energy: -130.455 Base-Backbone interact. energy: 1.917 local terms energy: -144.772099 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -21.782 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -313.961722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.961722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.961722 (E_RNA) where: Base-Base interactions energy: -166.845 where: short stacking energy: -96.031 Base-Backbone interact. energy: -1.107 local terms energy: -146.009906 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -9.940 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -292.953988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.953988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.953988 (E_RNA) where: Base-Base interactions energy: -162.238 where: short stacking energy: -98.814 Base-Backbone interact. energy: 1.866 local terms energy: -132.582128 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -9.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -733.648374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.648374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.648374 (E_RNA) where: Base-Base interactions energy: -507.417 where: short stacking energy: -217.432 Base-Backbone interact. energy: -1.898 local terms energy: -224.333121 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -722.505925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.505925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.505925 (E_RNA) where: Base-Base interactions energy: -507.672 where: short stacking energy: -217.233 Base-Backbone interact. energy: -3.879 local terms energy: -210.954798 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -683.280715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.280715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.280715 (E_RNA) where: Base-Base interactions energy: -465.461 where: short stacking energy: -183.559 Base-Backbone interact. energy: -2.055 local terms energy: -215.764561 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -652.234010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.234010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.234010 (E_RNA) where: Base-Base interactions energy: -446.458 where: short stacking energy: -205.771 Base-Backbone interact. energy: -0.958 local terms energy: -204.818502 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -613.447528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.447528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.447528 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -182.205 Base-Backbone interact. energy: -0.987 local terms energy: -199.180553 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -558.048754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048754 (E_RNA) where: Base-Base interactions energy: -377.904 where: short stacking energy: -165.670 Base-Backbone interact. energy: 0.539 local terms energy: -180.684194 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -527.889531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.889531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.889531 (E_RNA) where: Base-Base interactions energy: -347.887 where: short stacking energy: -141.338 Base-Backbone interact. energy: 1.461 local terms energy: -181.463148 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -30.721 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -380.007764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.007764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.007764 (E_RNA) where: Base-Base interactions energy: -231.458 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.913 local terms energy: -147.636297 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -27.299 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -287.232852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.232852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.232852 (E_RNA) where: Base-Base interactions energy: -152.704 where: short stacking energy: -84.543 Base-Backbone interact. energy: -2.026 local terms energy: -132.502578 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -292.652759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.652759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.652759 (E_RNA) where: Base-Base interactions energy: -174.221 where: short stacking energy: -93.336 Base-Backbone interact. energy: -0.426 local terms energy: -118.005752 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -13.566 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: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -745.180897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.180897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.180897 (E_RNA) where: Base-Base interactions energy: -514.915 where: short stacking energy: -203.457 Base-Backbone interact. energy: -0.952 local terms energy: -229.313276 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -725.870660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.870660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.870660 (E_RNA) where: Base-Base interactions energy: -489.231 where: short stacking energy: -218.339 Base-Backbone interact. energy: -0.755 local terms energy: -235.884827 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -63.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -686.714740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.714740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.714740 (E_RNA) where: Base-Base interactions energy: -464.328 where: short stacking energy: -191.140 Base-Backbone interact. energy: -0.726 local terms energy: -221.661490 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -663.476490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.476490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.476490 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -208.184 Base-Backbone interact. energy: -0.160 local terms energy: -232.515809 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -593.710017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.710017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.710017 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -172.557 Base-Backbone interact. energy: 0.724 local terms energy: -199.610135 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -569.373488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.373488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.373488 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.730 local terms energy: -200.317072 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -537.943812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.943812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943812 (E_RNA) where: Base-Base interactions energy: -344.584 where: short stacking energy: -149.068 Base-Backbone interact. energy: -2.810 local terms energy: -190.550008 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -44.802 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: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -406.022678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.022678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.022678 (E_RNA) where: Base-Base interactions energy: -257.719 where: short stacking energy: -117.581 Base-Backbone interact. energy: -0.672 local terms energy: -147.632032 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -25.665 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: 102 Temperature: 1.300000 Total energy: -364.713759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.713759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.713759 (E_RNA) where: Base-Base interactions energy: -205.083 where: short stacking energy: -105.970 Base-Backbone interact. energy: -0.419 local terms energy: -159.212013 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -18.961 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -321.005435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.005435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.005435 (E_RNA) where: Base-Base interactions energy: -171.822 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.972 local terms energy: -148.211727 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -737.382069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.382069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.382069 (E_RNA) where: Base-Base interactions energy: -504.379 where: short stacking energy: -209.111 Base-Backbone interact. energy: -1.273 local terms energy: -231.730185 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -714.044405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.044405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.044405 (E_RNA) where: Base-Base interactions energy: -495.888 where: short stacking energy: -211.945 Base-Backbone interact. energy: -1.650 local terms energy: -216.506492 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -63.741 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: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -701.850858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.850858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.850858 (E_RNA) where: Base-Base interactions energy: -486.963 where: short stacking energy: -206.771 Base-Backbone interact. energy: -1.315 local terms energy: -213.573437 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -55.345 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -662.744363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.744363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.744363 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -197.951 Base-Backbone interact. energy: -0.634 local terms energy: -220.601761 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -56.230 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -585.213377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.213377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.213377 (E_RNA) where: Base-Base interactions energy: -394.203 where: short stacking energy: -162.356 Base-Backbone interact. energy: -1.611 local terms energy: -189.399582 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -35.932 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: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -563.195688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.195688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.195688 (E_RNA) where: Base-Base interactions energy: -362.673 where: short stacking energy: -162.014 Base-Backbone interact. energy: 1.481 local terms energy: -202.003067 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -525.078854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.078854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.078854 (E_RNA) where: Base-Base interactions energy: -342.277 where: short stacking energy: -148.294 Base-Backbone interact. energy: 1.382 local terms energy: -184.184144 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -369.861584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.861584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.861584 (E_RNA) where: Base-Base interactions energy: -221.933 where: short stacking energy: -100.628 Base-Backbone interact. energy: 0.848 local terms energy: -148.776451 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -350.115919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.115919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.115919 (E_RNA) where: Base-Base interactions energy: -206.010 where: short stacking energy: -94.607 Base-Backbone interact. energy: 3.147 local terms energy: -147.252908 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -303.420578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.420578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.420578 (E_RNA) where: Base-Base interactions energy: -176.004 where: short stacking energy: -97.268 Base-Backbone interact. energy: -1.021 local terms energy: -126.395873 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -730.014808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.014808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.014808 (E_RNA) where: Base-Base interactions energy: -493.830 where: short stacking energy: -220.538 Base-Backbone interact. energy: -2.472 local terms energy: -233.713321 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -731.368864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.368864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.368864 (E_RNA) where: Base-Base interactions energy: -499.122 where: short stacking energy: -220.725 Base-Backbone interact. energy: -2.756 local terms energy: -229.491138 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -709.767746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.767746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.767746 (E_RNA) where: Base-Base interactions energy: -481.394 where: short stacking energy: -196.003 Base-Backbone interact. energy: -0.729 local terms energy: -227.644440 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -68.385 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -650.835825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.835825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.835825 (E_RNA) where: Base-Base interactions energy: -440.279 where: short stacking energy: -210.900 Base-Backbone interact. energy: -1.601 local terms energy: -208.955517 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -594.546782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.546782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546782 (E_RNA) where: Base-Base interactions energy: -395.399 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.590 local terms energy: -198.557364 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -42.688 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: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -539.639810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.639810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.639810 (E_RNA) where: Base-Base interactions energy: -351.391 where: short stacking energy: -149.679 Base-Backbone interact. energy: -2.890 local terms energy: -185.358172 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -35.357 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: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -535.841687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.841687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841687 (E_RNA) where: Base-Base interactions energy: -344.769 where: short stacking energy: -153.285 Base-Backbone interact. energy: -1.162 local terms energy: -189.910713 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -32.542 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -362.846665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.846665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.846665 (E_RNA) where: Base-Base interactions energy: -214.241 where: short stacking energy: -94.974 Base-Backbone interact. energy: -2.039 local terms energy: -146.566561 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -348.581651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.581651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.581651 (E_RNA) where: Base-Base interactions energy: -213.201 where: short stacking energy: -105.667 Base-Backbone interact. energy: 0.002 local terms energy: -135.382396 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -296.652567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.652567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.652567 (E_RNA) where: Base-Base interactions energy: -168.519 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.132 local terms energy: -128.001796 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -9.305 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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -726.155979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.155979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.155979 (E_RNA) where: Base-Base interactions energy: -507.748 where: short stacking energy: -210.894 Base-Backbone interact. energy: -0.119 local terms energy: -218.289166 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -717.974871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.974871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.974871 (E_RNA) where: Base-Base interactions energy: -482.653 where: short stacking energy: -201.980 Base-Backbone interact. energy: -0.227 local terms energy: -235.094958 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -713.181806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.181806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.181806 (E_RNA) where: Base-Base interactions energy: -501.231 where: short stacking energy: -197.449 Base-Backbone interact. energy: -1.733 local terms energy: -210.217891 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -60.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -650.022399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.022399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.022399 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -205.208 Base-Backbone interact. energy: 0.238 local terms energy: -228.359657 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -617.721007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.721007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.721007 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -191.976 Base-Backbone interact. energy: -1.718 local terms energy: -185.294731 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -539.370838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.370838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.370838 (E_RNA) where: Base-Base interactions energy: -338.378 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.638 local terms energy: -200.354977 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -549.276690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.276690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.276690 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -155.316 Base-Backbone interact. energy: -1.201 local terms energy: -176.771374 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -37.182 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: 105 Temperature: 1.250000 Total energy: -408.647504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.647504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.647504 (E_RNA) where: Base-Base interactions energy: -259.104 where: short stacking energy: -120.235 Base-Backbone interact. energy: -0.057 local terms energy: -149.486217 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -26.293 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -330.802256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.802256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.802256 (E_RNA) where: Base-Base interactions energy: -180.371 where: short stacking energy: -101.042 Base-Backbone interact. energy: -0.573 local terms energy: -149.858512 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -15.930 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -299.547907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.547907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.547907 (E_RNA) where: Base-Base interactions energy: -175.242 where: short stacking energy: -78.325 Base-Backbone interact. energy: 2.502 local terms energy: -126.807287 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -17.473 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: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -747.383270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.383270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.383270 (E_RNA) where: Base-Base interactions energy: -508.204 where: short stacking energy: -220.417 Base-Backbone interact. energy: -0.366 local terms energy: -238.813245 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -66.185 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -740.806172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.806172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.806172 (E_RNA) where: Base-Base interactions energy: -520.312 where: short stacking energy: -207.330 Base-Backbone interact. energy: 2.780 local terms energy: -223.274145 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -62.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -711.337560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.337560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.337560 (E_RNA) where: Base-Base interactions energy: -496.942 where: short stacking energy: -196.222 Base-Backbone interact. energy: -1.024 local terms energy: -213.372226 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -636.837041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.837041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.837041 (E_RNA) where: Base-Base interactions energy: -410.047 where: short stacking energy: -200.526 Base-Backbone interact. energy: -0.850 local terms energy: -225.939996 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -58.733 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: 106 Temperature: 1.100000 Total energy: -620.838563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.838563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.838563 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -194.177 Base-Backbone interact. energy: -0.471 local terms energy: -192.196392 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -555.625912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.625912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.625912 (E_RNA) where: Base-Base interactions energy: -361.176 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.765 local terms energy: -193.684600 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -540.356829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.356829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.356829 (E_RNA) where: Base-Base interactions energy: -360.496 where: short stacking energy: -149.571 Base-Backbone interact. energy: 0.831 local terms energy: -180.691895 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -351.783565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.783565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.783565 (E_RNA) where: Base-Base interactions energy: -212.571 where: short stacking energy: -111.674 Base-Backbone interact. energy: 1.402 local terms energy: -140.614264 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -317.293119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.293119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.293119 (E_RNA) where: Base-Base interactions energy: -178.941 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.168 local terms energy: -138.184723 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -276.756149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.756149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.756149 (E_RNA) where: Base-Base interactions energy: -154.666 where: short stacking energy: -72.202 Base-Backbone interact. energy: -0.754 local terms energy: -121.336562 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: 1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -739.722199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.722199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.722199 (E_RNA) where: Base-Base interactions energy: -503.014 where: short stacking energy: -226.897 Base-Backbone interact. energy: -0.275 local terms energy: -236.432750 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -709.259114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.259114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.259114 (E_RNA) where: Base-Base interactions energy: -487.252 where: short stacking energy: -204.058 Base-Backbone interact. energy: -1.843 local terms energy: -220.163984 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -60.842 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -699.192556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.192556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.192556 (E_RNA) where: Base-Base interactions energy: -482.586 where: short stacking energy: -209.792 Base-Backbone interact. energy: -1.597 local terms energy: -215.009454 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -57.719 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: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -641.938668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.938668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.938668 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -194.071 Base-Backbone interact. energy: -0.753 local terms energy: -226.634916 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -628.108352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.108352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.108352 (E_RNA) where: Base-Base interactions energy: -441.316 where: short stacking energy: -177.117 Base-Backbone interact. energy: 2.473 local terms energy: -189.265369 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -537.344983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.344983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.344983 (E_RNA) where: Base-Base interactions energy: -356.908 where: short stacking energy: -156.152 Base-Backbone interact. energy: 0.659 local terms energy: -181.095612 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -479.672910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.672910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.672910 (E_RNA) where: Base-Base interactions energy: -309.662 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.286 local terms energy: -169.725753 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -361.118043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.118043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.118043 (E_RNA) where: Base-Base interactions energy: -204.480 where: short stacking energy: -114.753 Base-Backbone interact. energy: -0.770 local terms energy: -155.868885 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -350.800536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.800536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.800536 (E_RNA) where: Base-Base interactions energy: -198.533 where: short stacking energy: -113.680 Base-Backbone interact. energy: -1.443 local terms energy: -150.824262 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -290.136214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.136214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.136214 (E_RNA) where: Base-Base interactions energy: -143.663 where: short stacking energy: -63.251 Base-Backbone interact. energy: -1.478 local terms energy: -144.995468 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -6.884 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: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -733.017161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.017161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.017161 (E_RNA) where: Base-Base interactions energy: -499.453 where: short stacking energy: -229.197 Base-Backbone interact. energy: -0.198 local terms energy: -233.365541 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -66.291 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -705.943726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.943726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.943726 (E_RNA) where: Base-Base interactions energy: -499.710 where: short stacking energy: -207.726 Base-Backbone interact. energy: -0.909 local terms energy: -205.324692 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -714.431359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.431359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.431359 (E_RNA) where: Base-Base interactions energy: -498.270 where: short stacking energy: -203.143 Base-Backbone interact. energy: 1.114 local terms energy: -217.275313 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -655.508290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.508290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.508290 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -217.673 Base-Backbone interact. energy: -1.311 local terms energy: -215.569373 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -603.630178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.630178 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -168.441 Base-Backbone interact. energy: 2.455 local terms energy: -197.689675 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -548.461834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.461834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.461834 (E_RNA) where: Base-Base interactions energy: -370.340 where: short stacking energy: -175.939 Base-Backbone interact. energy: -0.558 local terms energy: -177.564518 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -437.777261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.777261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.777261 (E_RNA) where: Base-Base interactions energy: -271.499 where: short stacking energy: -123.850 Base-Backbone interact. energy: -1.415 local terms energy: -164.863067 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.561 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -364.339846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.339846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.339846 (E_RNA) where: Base-Base interactions energy: -201.868 where: short stacking energy: -104.210 Base-Backbone interact. energy: 3.168 local terms energy: -165.640466 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -316.705130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.705130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.705130 (E_RNA) where: Base-Base interactions energy: -190.396 where: short stacking energy: -86.005 Base-Backbone interact. energy: 2.064 local terms energy: -128.372911 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -8.632 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: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -273.111572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.111572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.111572 (E_RNA) where: Base-Base interactions energy: -130.165 where: short stacking energy: -73.195 Base-Backbone interact. energy: -1.326 local terms energy: -141.621055 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -12.368 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: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -723.938172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.938172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.938172 (E_RNA) where: Base-Base interactions energy: -488.674 where: short stacking energy: -209.807 Base-Backbone interact. energy: -1.209 local terms energy: -234.055344 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -712.119439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.119439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.119439 (E_RNA) where: Base-Base interactions energy: -491.526 where: short stacking energy: -203.980 Base-Backbone interact. energy: -1.248 local terms energy: -219.344607 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -57.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -734.401430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.401430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.401430 (E_RNA) where: Base-Base interactions energy: -516.251 where: short stacking energy: -208.374 Base-Backbone interact. energy: -1.689 local terms energy: -216.461504 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -655.416207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.416207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.416207 (E_RNA) where: Base-Base interactions energy: -444.073 where: short stacking energy: -204.021 Base-Backbone interact. energy: -0.870 local terms energy: -210.473635 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -613.680387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.680387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.680387 (E_RNA) where: Base-Base interactions energy: -431.028 where: short stacking energy: -185.435 Base-Backbone interact. energy: 1.427 local terms energy: -184.079081 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -539.853491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.853491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.853491 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.097 local terms energy: -173.450210 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -471.283555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.283555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.283555 (E_RNA) where: Base-Base interactions energy: -297.229 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.514 local terms energy: -173.540645 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -345.204520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.204520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.204520 (E_RNA) where: Base-Base interactions energy: -195.792 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.683 local terms energy: -148.729744 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -19.665 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: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -300.500336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.500336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.500336 (E_RNA) where: Base-Base interactions energy: -167.506 where: short stacking energy: -94.580 Base-Backbone interact. energy: -0.839 local terms energy: -132.155505 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -265.952807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.952807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.952807 (E_RNA) where: Base-Base interactions energy: -140.375 where: short stacking energy: -83.525 Base-Backbone interact. energy: -0.976 local terms energy: -124.601933 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -2.452 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -741.092249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.092249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.092249 (E_RNA) where: Base-Base interactions energy: -525.677 where: short stacking energy: -218.326 Base-Backbone interact. energy: -2.298 local terms energy: -213.116897 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -740.558810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.558810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.558810 (E_RNA) where: Base-Base interactions energy: -498.280 where: short stacking energy: -223.049 Base-Backbone interact. energy: -0.777 local terms energy: -241.501738 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -723.727699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.727699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.727699 (E_RNA) where: Base-Base interactions energy: -504.838 where: short stacking energy: -193.179 Base-Backbone interact. energy: 1.506 local terms energy: -220.395962 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -60.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -660.475474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.475474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.475474 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -204.856 Base-Backbone interact. energy: -0.484 local terms energy: -220.357114 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -647.804047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.804047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.804047 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -196.469 Base-Backbone interact. energy: -1.219 local terms energy: -208.815515 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -48.575 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -565.329559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.329559 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -181.869 Base-Backbone interact. energy: -0.577 local terms energy: -181.062893 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -423.407200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.407200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.407200 (E_RNA) where: Base-Base interactions energy: -269.879 where: short stacking energy: -138.802 Base-Backbone interact. energy: 1.970 local terms energy: -155.498742 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -360.488940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.488940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.488940 (E_RNA) where: Base-Base interactions energy: -218.706 where: short stacking energy: -109.153 Base-Backbone interact. energy: -2.713 local terms energy: -139.070272 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -342.242683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.242683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.242683 (E_RNA) where: Base-Base interactions energy: -200.477 where: short stacking energy: -105.838 Base-Backbone interact. energy: 2.569 local terms energy: -144.334543 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -18.592 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -266.177051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.177051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.177051 (E_RNA) where: Base-Base interactions energy: -147.114 where: short stacking energy: -88.661 Base-Backbone interact. energy: -0.407 local terms energy: -118.655642 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -5.481 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -731.602829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.602829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.602829 (E_RNA) where: Base-Base interactions energy: -509.989 where: short stacking energy: -212.383 Base-Backbone interact. energy: 0.677 local terms energy: -222.290594 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -743.363597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.363597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.363597 (E_RNA) where: Base-Base interactions energy: -522.647 where: short stacking energy: -201.722 Base-Backbone interact. energy: -1.618 local terms energy: -219.098156 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -715.785880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.785880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.785880 (E_RNA) where: Base-Base interactions energy: -494.052 where: short stacking energy: -228.840 Base-Backbone interact. energy: -0.727 local terms energy: -221.007222 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -60.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -648.701957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.701957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.701957 (E_RNA) where: Base-Base interactions energy: -448.960 where: short stacking energy: -184.913 Base-Backbone interact. energy: 0.746 local terms energy: -200.487859 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -629.922149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.922149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.922149 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -197.912 Base-Backbone interact. energy: -0.270 local terms energy: -210.575360 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -62.717 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: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -560.452507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.452507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.452507 (E_RNA) where: Base-Base interactions energy: -377.379 where: short stacking energy: -165.965 Base-Backbone interact. energy: -1.440 local terms energy: -181.632718 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -530.841037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.841037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.841037 (E_RNA) where: Base-Base interactions energy: -350.668 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.539 local terms energy: -179.633875 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -35.702 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -412.270929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.270929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.270929 (E_RNA) where: Base-Base interactions energy: -244.181 where: short stacking energy: -105.148 Base-Backbone interact. energy: -2.274 local terms energy: -165.816459 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -333.664966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.664966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.664966 (E_RNA) where: Base-Base interactions energy: -187.793 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.766 local terms energy: -145.106451 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -272.174216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.174216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.174216 (E_RNA) where: Base-Base interactions energy: -136.694 where: short stacking energy: -79.245 Base-Backbone interact. energy: -1.442 local terms energy: -134.038444 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: 0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -749.297174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.297174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.297174 (E_RNA) where: Base-Base interactions energy: -524.414 where: short stacking energy: -214.477 Base-Backbone interact. energy: -1.496 local terms energy: -223.386862 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -59.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -715.886428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.886428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.886428 (E_RNA) where: Base-Base interactions energy: -489.318 where: short stacking energy: -217.152 Base-Backbone interact. energy: -1.135 local terms energy: -225.433552 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -55.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -713.742707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.742707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.742707 (E_RNA) where: Base-Base interactions energy: -480.464 where: short stacking energy: -215.652 Base-Backbone interact. energy: 0.762 local terms energy: -234.040797 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -662.484932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.484932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.484932 (E_RNA) where: Base-Base interactions energy: -447.355 where: short stacking energy: -198.584 Base-Backbone interact. energy: -0.780 local terms energy: -214.350144 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -53.114 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -588.529266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.529266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529266 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -180.988 Base-Backbone interact. energy: 0.251 local terms energy: -203.311002 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -600.285349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285349 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -186.294 Base-Backbone interact. energy: -0.362 local terms energy: -196.815118 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -512.102365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.102365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.102365 (E_RNA) where: Base-Base interactions energy: -328.974 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.199 local terms energy: -182.928625 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -42.839 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -396.197934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.197934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.197934 (E_RNA) where: Base-Base interactions energy: -245.197 where: short stacking energy: -125.894 Base-Backbone interact. energy: 3.778 local terms energy: -154.779183 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -337.519276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.519276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.519276 (E_RNA) where: Base-Base interactions energy: -179.113 where: short stacking energy: -113.114 Base-Backbone interact. energy: 0.110 local terms energy: -158.516140 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -254.950344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.950344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.950344 (E_RNA) where: Base-Base interactions energy: -116.265 where: short stacking energy: -85.613 Base-Backbone interact. energy: -1.284 local terms energy: -137.401177 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -766.764482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.764482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.764482 (E_RNA) where: Base-Base interactions energy: -543.500 where: short stacking energy: -221.800 Base-Backbone interact. energy: -1.451 local terms energy: -221.813491 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -708.331873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.331873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.331873 (E_RNA) where: Base-Base interactions energy: -469.866 where: short stacking energy: -219.388 Base-Backbone interact. energy: -0.392 local terms energy: -238.073292 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -63.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -698.522025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.522025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.522025 (E_RNA) where: Base-Base interactions energy: -483.822 where: short stacking energy: -194.879 Base-Backbone interact. energy: -1.504 local terms energy: -213.196702 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -649.378628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.378628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.378628 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -185.622 Base-Backbone interact. energy: 1.202 local terms energy: -219.314926 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -50.136 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -579.745511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745511 (E_RNA) where: Base-Base interactions energy: -376.288 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.046 local terms energy: -203.411199 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -38.278 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: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -610.026575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.026575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.026575 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -189.462 Base-Backbone interact. energy: -0.761 local terms energy: -202.252325 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -54.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -497.776053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.776053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.776053 (E_RNA) where: Base-Base interactions energy: -332.053 where: short stacking energy: -155.575 Base-Backbone interact. energy: -1.182 local terms energy: -164.541190 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -382.389698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.389698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.389698 (E_RNA) where: Base-Base interactions energy: -230.651 where: short stacking energy: -102.455 Base-Backbone interact. energy: -0.509 local terms energy: -151.229602 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -313.208655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.208655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.208655 (E_RNA) where: Base-Base interactions energy: -188.959 where: short stacking energy: -86.444 Base-Backbone interact. energy: -0.659 local terms energy: -123.590366 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -218.281460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.281460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.281460 (E_RNA) where: Base-Base interactions energy: -96.920 where: short stacking energy: -67.039 Base-Backbone interact. energy: 0.250 local terms energy: -121.611842 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -5.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -764.415722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.415722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.415722 (E_RNA) where: Base-Base interactions energy: -532.674 where: short stacking energy: -206.347 Base-Backbone interact. energy: -1.547 local terms energy: -230.194928 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -61.654 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -717.400277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.400277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.400277 (E_RNA) where: Base-Base interactions energy: -487.335 where: short stacking energy: -222.954 Base-Backbone interact. energy: -0.020 local terms energy: -230.045861 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -67.221 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -653.195138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.195138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.195138 (E_RNA) where: Base-Base interactions energy: -444.442 where: short stacking energy: -208.527 Base-Backbone interact. energy: 5.375 local terms energy: -214.128289 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -701.691554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.691554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.691554 (E_RNA) where: Base-Base interactions energy: -486.663 where: short stacking energy: -203.341 Base-Backbone interact. energy: -0.681 local terms energy: -214.348168 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -613.111907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.111907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.111907 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -194.283 Base-Backbone interact. energy: -0.744 local terms energy: -211.013457 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -58.254 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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -555.945886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.945886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.945886 (E_RNA) where: Base-Base interactions energy: -373.909 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.476 local terms energy: -181.560535 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -571.602699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.602699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.602699 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -164.819 Base-Backbone interact. energy: -2.336 local terms energy: -183.389096 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -378.979265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.979265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.979265 (E_RNA) where: Base-Base interactions energy: -215.805 where: short stacking energy: -90.852 Base-Backbone interact. energy: 0.277 local terms energy: -163.451868 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -24.049 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -315.991458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.991458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.991458 (E_RNA) where: Base-Base interactions energy: -184.675 where: short stacking energy: -90.985 Base-Backbone interact. energy: -1.653 local terms energy: -129.663915 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -210.535138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.535138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.535138 (E_RNA) where: Base-Base interactions energy: -82.856 where: short stacking energy: -49.890 Base-Backbone interact. energy: -1.889 local terms energy: -125.790243 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: 5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -752.454357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.454357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.454357 (E_RNA) where: Base-Base interactions energy: -516.484 where: short stacking energy: -204.493 Base-Backbone interact. energy: 1.325 local terms energy: -237.294622 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -725.390016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.390016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.390016 (E_RNA) where: Base-Base interactions energy: -499.547 where: short stacking energy: -222.819 Base-Backbone interact. energy: 0.609 local terms energy: -226.451864 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -691.036698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.036698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.036698 (E_RNA) where: Base-Base interactions energy: -464.851 where: short stacking energy: -216.721 Base-Backbone interact. energy: -0.367 local terms energy: -225.819028 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -705.632043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.632043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.632043 (E_RNA) where: Base-Base interactions energy: -501.958 where: short stacking energy: -207.427 Base-Backbone interact. energy: 0.312 local terms energy: -203.986163 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -620.044946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.044946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.044946 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -206.200 Base-Backbone interact. energy: -1.158 local terms energy: -195.718353 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -54.635 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: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -567.305026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.305026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.305026 (E_RNA) where: Base-Base interactions energy: -378.330 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.599 local terms energy: -188.376535 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -534.179960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.179960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.179960 (E_RNA) where: Base-Base interactions energy: -353.439 where: short stacking energy: -160.495 Base-Backbone interact. energy: 0.600 local terms energy: -181.341679 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -38.722 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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -358.949157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.949157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.949157 (E_RNA) where: Base-Base interactions energy: -212.735 where: short stacking energy: -103.962 Base-Backbone interact. energy: -0.954 local terms energy: -145.259747 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -4.949 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: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -316.867642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.867642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.867642 (E_RNA) where: Base-Base interactions energy: -174.021 where: short stacking energy: -103.635 Base-Backbone interact. energy: 1.086 local terms energy: -143.932805 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -17.447 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: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -196.419789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.419789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.419789 (E_RNA) where: Base-Base interactions energy: -58.943 where: short stacking energy: -58.794 Base-Backbone interact. energy: -0.770 local terms energy: -136.706163 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: 0.477 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: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -752.311488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.311488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.311488 (E_RNA) where: Base-Base interactions energy: -528.347 where: short stacking energy: -202.002 Base-Backbone interact. energy: -2.760 local terms energy: -221.204652 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -719.332248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.332248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.332248 (E_RNA) where: Base-Base interactions energy: -494.976 where: short stacking energy: -219.037 Base-Backbone interact. energy: -1.304 local terms energy: -223.052290 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -62.289 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -678.094684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.094684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.094684 (E_RNA) where: Base-Base interactions energy: -463.786 where: short stacking energy: -201.996 Base-Backbone interact. energy: 2.550 local terms energy: -216.859439 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -689.322952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.322952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.322952 (E_RNA) where: Base-Base interactions energy: -471.012 where: short stacking energy: -191.946 Base-Backbone interact. energy: -0.995 local terms energy: -217.316693 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -613.440050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.440050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.440050 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -186.075 Base-Backbone interact. energy: -1.086 local terms energy: -195.018874 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -548.131671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.131671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.131671 (E_RNA) where: Base-Base interactions energy: -356.511 where: short stacking energy: -170.740 Base-Backbone interact. energy: -2.495 local terms energy: -189.126017 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -551.101829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.101829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.101829 (E_RNA) where: Base-Base interactions energy: -349.096 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.643 local terms energy: -201.362299 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -43.655 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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -417.423121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.423121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.423121 (E_RNA) where: Base-Base interactions energy: -270.695 where: short stacking energy: -114.877 Base-Backbone interact. energy: -2.123 local terms energy: -144.605354 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -263.771152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.771152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.771152 (E_RNA) where: Base-Base interactions energy: -114.400 where: short stacking energy: -64.006 Base-Backbone interact. energy: 1.096 local terms energy: -150.467137 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -10.791 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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -212.660787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.660787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.660787 (E_RNA) where: Base-Base interactions energy: -79.452 where: short stacking energy: -76.851 Base-Backbone interact. energy: -1.051 local terms energy: -132.158151 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -751.868757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.868757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.868757 (E_RNA) where: Base-Base interactions energy: -523.562 where: short stacking energy: -208.540 Base-Backbone interact. energy: -2.153 local terms energy: -226.153302 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -715.426312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.426312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.426312 (E_RNA) where: Base-Base interactions energy: -487.625 where: short stacking energy: -201.751 Base-Backbone interact. energy: -1.506 local terms energy: -226.295751 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -64.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -699.237246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.237246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.237246 (E_RNA) where: Base-Base interactions energy: -485.670 where: short stacking energy: -204.183 Base-Backbone interact. energy: -0.072 local terms energy: -213.495877 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -61.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -712.957636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.957636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.957636 (E_RNA) where: Base-Base interactions energy: -485.366 where: short stacking energy: -204.652 Base-Backbone interact. energy: -1.501 local terms energy: -226.090500 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -56.315 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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -624.781382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.781382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.781382 (E_RNA) where: Base-Base interactions energy: -410.898 where: short stacking energy: -189.444 Base-Backbone interact. energy: -0.336 local terms energy: -213.547120 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -551.467445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.467445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.467445 (E_RNA) where: Base-Base interactions energy: -363.898 where: short stacking energy: -162.353 Base-Backbone interact. energy: -1.779 local terms energy: -185.790105 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -42.247 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: 117 Temperature: 1.200000 Total energy: -497.465899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.465899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.465899 (E_RNA) where: Base-Base interactions energy: -343.432 where: short stacking energy: -147.160 Base-Backbone interact. energy: -2.390 local terms energy: -151.643885 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -27.976 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -404.952356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.952356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.952356 (E_RNA) where: Base-Base interactions energy: -243.600 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.938 local terms energy: -160.414106 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -395.427170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.427170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.427170 (E_RNA) where: Base-Base interactions energy: -241.585 where: short stacking energy: -118.287 Base-Backbone interact. energy: 0.357 local terms energy: -154.199051 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -18.642 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -189.307224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.307224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.307224 (E_RNA) where: Base-Base interactions energy: -76.268 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.516 local terms energy: -112.522646 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -2.355 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -756.700167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.700167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.700167 (E_RNA) where: Base-Base interactions energy: -529.957 where: short stacking energy: -213.343 Base-Backbone interact. energy: -0.878 local terms energy: -225.865117 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -64.912 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: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -709.957960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.957960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.957960 (E_RNA) where: Base-Base interactions energy: -482.869 where: short stacking energy: -202.383 Base-Backbone interact. energy: -1.073 local terms energy: -226.015648 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -703.195627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.195627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.195627 (E_RNA) where: Base-Base interactions energy: -490.813 where: short stacking energy: -207.724 Base-Backbone interact. energy: -1.304 local terms energy: -211.079450 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -694.817492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.817492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.817492 (E_RNA) where: Base-Base interactions energy: -476.090 where: short stacking energy: -222.090 Base-Backbone interact. energy: 1.726 local terms energy: -220.453808 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -60.621 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -577.966257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.966257 (E_RNA) where: Base-Base interactions energy: -373.349 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.185 local terms energy: -204.432483 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -609.832417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.832417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.832417 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -200.388 Base-Backbone interact. energy: -0.414 local terms energy: -196.861181 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -63.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -576.083844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083844 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -184.023 Base-Backbone interact. energy: -1.171 local terms energy: -188.689373 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -473.711622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.711622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.711622 (E_RNA) where: Base-Base interactions energy: -299.207 where: short stacking energy: -134.839 Base-Backbone interact. energy: -0.155 local terms energy: -174.349880 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -409.716229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.716229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.716229 (E_RNA) where: Base-Base interactions energy: -257.919 where: short stacking energy: -128.252 Base-Backbone interact. energy: -0.602 local terms energy: -151.194338 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -201.657582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.657582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.657582 (E_RNA) where: Base-Base interactions energy: -73.332 where: short stacking energy: -57.407 Base-Backbone interact. energy: -0.596 local terms energy: -127.729130 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -748.038982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.038982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.038982 (E_RNA) where: Base-Base interactions energy: -510.140 where: short stacking energy: -212.814 Base-Backbone interact. energy: -1.190 local terms energy: -236.709143 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -710.500558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.500558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.500558 (E_RNA) where: Base-Base interactions energy: -482.615 where: short stacking energy: -209.260 Base-Backbone interact. energy: -0.575 local terms energy: -227.310922 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -690.004392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.004392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.004392 (E_RNA) where: Base-Base interactions energy: -463.749 where: short stacking energy: -204.111 Base-Backbone interact. energy: -0.576 local terms energy: -225.679095 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -711.713529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.713529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.713529 (E_RNA) where: Base-Base interactions energy: -494.337 where: short stacking energy: -217.591 Base-Backbone interact. energy: 5.117 local terms energy: -222.492930 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -63.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -602.248889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.248889 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.894 local terms energy: -188.271671 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -602.063105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.063105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063105 (E_RNA) where: Base-Base interactions energy: -402.621 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.992 local terms energy: -198.449976 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -51.821 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: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -530.083248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.083248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.083248 (E_RNA) where: Base-Base interactions energy: -344.984 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.899 local terms energy: -184.200434 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -40.204 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: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -415.301778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.301778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.301778 (E_RNA) where: Base-Base interactions energy: -266.169 where: short stacking energy: -145.710 Base-Backbone interact. energy: -1.297 local terms energy: -147.835873 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -427.001049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.001049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.001049 (E_RNA) where: Base-Base interactions energy: -266.546 where: short stacking energy: -110.681 Base-Backbone interact. energy: -1.912 local terms energy: -158.542720 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -205.262274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.262274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.262274 (E_RNA) where: Base-Base interactions energy: -80.999 where: short stacking energy: -71.864 Base-Backbone interact. energy: -0.230 local terms energy: -124.033793 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: 7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -760.798132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.798132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.798132 (E_RNA) where: Base-Base interactions energy: -533.657 where: short stacking energy: -213.831 Base-Backbone interact. energy: -0.977 local terms energy: -226.163313 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -67.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -716.557289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.557289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.557289 (E_RNA) where: Base-Base interactions energy: -475.788 where: short stacking energy: -209.945 Base-Backbone interact. energy: -0.331 local terms energy: -240.438475 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -65.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -699.000063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.000063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.000063 (E_RNA) where: Base-Base interactions energy: -473.018 where: short stacking energy: -206.345 Base-Backbone interact. energy: -1.038 local terms energy: -224.944097 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -60.390 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: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -671.810831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.810831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.810831 (E_RNA) where: Base-Base interactions energy: -458.358 where: short stacking energy: -192.182 Base-Backbone interact. energy: -2.899 local terms energy: -210.554114 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -616.901546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.901546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.901546 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -194.415 Base-Backbone interact. energy: -0.515 local terms energy: -196.531891 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -50.382 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -620.936805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.936805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.936805 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -185.074 Base-Backbone interact. energy: 0.498 local terms energy: -202.806104 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -58.088 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: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -570.780342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.780342 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.790 local terms energy: -168.745914 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -39.996 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: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -430.540949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.540949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.540949 (E_RNA) where: Base-Base interactions energy: -263.907 where: short stacking energy: -128.118 Base-Backbone interact. energy: -0.333 local terms energy: -166.301181 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -30.186 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -394.516825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.516825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.516825 (E_RNA) where: Base-Base interactions energy: -245.688 where: short stacking energy: -106.639 Base-Backbone interact. energy: -0.801 local terms energy: -148.027644 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -206.342818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.342818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.342818 (E_RNA) where: Base-Base interactions energy: -79.427 where: short stacking energy: -58.383 Base-Backbone interact. energy: -0.281 local terms energy: -126.634370 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -15.634 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -753.345088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.345088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.345088 (E_RNA) where: Base-Base interactions energy: -517.500 where: short stacking energy: -213.339 Base-Backbone interact. energy: -1.188 local terms energy: -234.656715 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -68.750 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: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -721.433807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.433807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.433807 (E_RNA) where: Base-Base interactions energy: -481.543 where: short stacking energy: -221.180 Base-Backbone interact. energy: -0.230 local terms energy: -239.660913 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -696.151622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.151622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.151622 (E_RNA) where: Base-Base interactions energy: -483.067 where: short stacking energy: -196.640 Base-Backbone interact. energy: 0.111 local terms energy: -213.195694 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -679.791976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.791976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.791976 (E_RNA) where: Base-Base interactions energy: -466.640 where: short stacking energy: -193.057 Base-Backbone interact. energy: -1.820 local terms energy: -211.331760 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -49.121 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -623.368461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.368461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.368461 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -179.370 Base-Backbone interact. energy: -2.755 local terms energy: -191.439193 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -577.599467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.599467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.599467 (E_RNA) where: Base-Base interactions energy: -394.283 where: short stacking energy: -173.019 Base-Backbone interact. energy: 0.190 local terms energy: -183.506528 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -607.238564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.238564 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -193.223 Base-Backbone interact. energy: 0.246 local terms energy: -192.329901 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -60.659 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: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -443.339090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.339090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.339090 (E_RNA) where: Base-Base interactions energy: -281.635 where: short stacking energy: -116.326 Base-Backbone interact. energy: -1.301 local terms energy: -160.403406 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -16.689 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: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -379.580145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.580145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.580145 (E_RNA) where: Base-Base interactions energy: -225.432 where: short stacking energy: -109.693 Base-Backbone interact. energy: -0.840 local terms energy: -153.307790 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -21.354 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: 121 Temperature: 1.350000 Total energy: -207.636723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.636723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.636723 (E_RNA) where: Base-Base interactions energy: -69.415 where: short stacking energy: -51.246 Base-Backbone interact. energy: -0.312 local terms energy: -137.909946 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: 3.994 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -751.597069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.597069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.597069 (E_RNA) where: Base-Base interactions energy: -525.775 where: short stacking energy: -215.728 Base-Backbone interact. energy: -1.048 local terms energy: -224.774512 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -63.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -714.129038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.129038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.129038 (E_RNA) where: Base-Base interactions energy: -477.402 where: short stacking energy: -221.808 Base-Backbone interact. energy: -0.532 local terms energy: -236.195348 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -67.353 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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -698.754893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.754893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.754893 (E_RNA) where: Base-Base interactions energy: -484.284 where: short stacking energy: -196.718 Base-Backbone interact. energy: 1.754 local terms energy: -216.225533 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -60.098 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -707.915275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.915275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.915275 (E_RNA) where: Base-Base interactions energy: -483.728 where: short stacking energy: -215.896 Base-Backbone interact. energy: -0.602 local terms energy: -223.584768 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -57.001 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -638.308572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.308572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.308572 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -202.522 Base-Backbone interact. energy: -0.347 local terms energy: -199.755237 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -46.784 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: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -539.072707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.072707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072707 (E_RNA) where: Base-Base interactions energy: -338.682 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.838 local terms energy: -199.552381 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -581.854277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.854277 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -179.282 Base-Backbone interact. energy: -0.355 local terms energy: -182.741754 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.283 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -435.799366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.799366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.799366 (E_RNA) where: Base-Base interactions energy: -281.142 where: short stacking energy: -124.071 Base-Backbone interact. energy: 2.156 local terms energy: -156.813587 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -397.053364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.053364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.053364 (E_RNA) where: Base-Base interactions energy: -224.566 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.344 local terms energy: -172.142704 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -207.439761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.439761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.439761 (E_RNA) where: Base-Base interactions energy: -103.466 where: short stacking energy: -63.383 Base-Backbone interact. energy: -0.752 local terms energy: -103.222306 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: 7.047 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: 123 Temperature: 0.900000 Total energy: -750.793722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.793722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.793722 (E_RNA) where: Base-Base interactions energy: -527.940 where: short stacking energy: -213.333 Base-Backbone interact. energy: -1.552 local terms energy: -221.301178 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -66.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -740.090341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.090341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.090341 (E_RNA) where: Base-Base interactions energy: -524.126 where: short stacking energy: -230.337 Base-Backbone interact. energy: 5.411 local terms energy: -221.375576 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -715.469812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.469812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.469812 (E_RNA) where: Base-Base interactions energy: -495.551 where: short stacking energy: -206.594 Base-Backbone interact. energy: -0.549 local terms energy: -219.369793 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -62.064 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: 123 Temperature: 1.050000 Total energy: -669.155213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.155213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.155213 (E_RNA) where: Base-Base interactions energy: -467.198 where: short stacking energy: -197.740 Base-Backbone interact. energy: -0.492 local terms energy: -201.464736 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -48.014 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: 123 Temperature: 1.100000 Total energy: -649.747533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.747533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.747533 (E_RNA) where: Base-Base interactions energy: -453.906 where: short stacking energy: -190.200 Base-Backbone interact. energy: -1.133 local terms energy: -194.708913 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -609.336994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.336994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.336994 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -192.358 Base-Backbone interact. energy: 0.350 local terms energy: -204.201560 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -51.635 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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -542.081866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.081866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.081866 (E_RNA) where: Base-Base interactions energy: -357.956 where: short stacking energy: -159.201 Base-Backbone interact. energy: -1.798 local terms energy: -182.327586 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -354.591997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.591997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.591997 (E_RNA) where: Base-Base interactions energy: -228.261 where: short stacking energy: -127.675 Base-Backbone interact. energy: 0.304 local terms energy: -126.634763 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -433.916982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.916982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.916982 (E_RNA) where: Base-Base interactions energy: -273.064 where: short stacking energy: -109.961 Base-Backbone interact. energy: -0.094 local terms energy: -160.759206 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -218.531906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.531906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.531906 (E_RNA) where: Base-Base interactions energy: -75.430 where: short stacking energy: -68.351 Base-Backbone interact. energy: 0.686 local terms energy: -143.787368 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -5.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -755.523975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.523975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.523975 (E_RNA) where: Base-Base interactions energy: -533.368 where: short stacking energy: -215.029 Base-Backbone interact. energy: -1.406 local terms energy: -220.749615 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -730.763450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.763450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.763450 (E_RNA) where: Base-Base interactions energy: -496.896 where: short stacking energy: -222.057 Base-Backbone interact. energy: 6.445 local terms energy: -240.312421 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -711.434237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.434237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.434237 (E_RNA) where: Base-Base interactions energy: -481.072 where: short stacking energy: -215.205 Base-Backbone interact. energy: -0.120 local terms energy: -230.242872 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -677.617592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.617592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.617592 (E_RNA) where: Base-Base interactions energy: -465.873 where: short stacking energy: -190.608 Base-Backbone interact. energy: -0.935 local terms energy: -210.810172 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -686.611511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.611511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.611511 (E_RNA) where: Base-Base interactions energy: -468.077 where: short stacking energy: -190.863 Base-Backbone interact. energy: -0.899 local terms energy: -217.635292 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -57.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -608.816708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.816708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.816708 (E_RNA) where: Base-Base interactions energy: -400.093 where: short stacking energy: -192.870 Base-Backbone interact. energy: 2.693 local terms energy: -211.416874 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -54.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -519.450890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.450890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.450890 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -145.773 Base-Backbone interact. energy: -1.467 local terms energy: -181.352425 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -33.437 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: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -414.899762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.899762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.899762 (E_RNA) where: Base-Base interactions energy: -246.272 where: short stacking energy: -130.688 Base-Backbone interact. energy: -1.727 local terms energy: -166.900393 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -403.902317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.902317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.902317 (E_RNA) where: Base-Base interactions energy: -253.175 where: short stacking energy: -129.349 Base-Backbone interact. energy: -0.894 local terms energy: -149.833061 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -19.091 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -225.022859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.022859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.022859 (E_RNA) where: Base-Base interactions energy: -105.103 where: short stacking energy: -66.259 Base-Backbone interact. energy: -1.947 local terms energy: -117.972825 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -762.761153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.761153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.761153 (E_RNA) where: Base-Base interactions energy: -525.785 where: short stacking energy: -226.728 Base-Backbone interact. energy: -2.301 local terms energy: -234.674780 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -69.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -726.639281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.639281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.639281 (E_RNA) where: Base-Base interactions energy: -486.498 where: short stacking energy: -225.735 Base-Backbone interact. energy: 4.268 local terms energy: -244.409574 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -723.294531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.294531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.294531 (E_RNA) where: Base-Base interactions energy: -491.390 where: short stacking energy: -220.650 Base-Backbone interact. energy: -0.013 local terms energy: -231.891648 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -675.356543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.356543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.356543 (E_RNA) where: Base-Base interactions energy: -452.429 where: short stacking energy: -204.863 Base-Backbone interact. energy: -1.026 local terms energy: -221.902025 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -53.484 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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -659.780869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.780869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.780869 (E_RNA) where: Base-Base interactions energy: -457.449 where: short stacking energy: -190.548 Base-Backbone interact. energy: 0.004 local terms energy: -202.335873 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -608.971923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.971923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.971923 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -185.928 Base-Backbone interact. energy: -1.271 local terms energy: -200.264609 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.971071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.971071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.971071 (E_RNA) where: Base-Base interactions energy: -341.190 where: short stacking energy: -163.794 Base-Backbone interact. energy: 0.258 local terms energy: -176.038638 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -27.723 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: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -417.520494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.520494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.520494 (E_RNA) where: Base-Base interactions energy: -256.457 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.941 local terms energy: -160.122390 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.284 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -460.132987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.132987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.132987 (E_RNA) where: Base-Base interactions energy: -286.835 where: short stacking energy: -130.327 Base-Backbone interact. energy: -1.125 local terms energy: -172.173360 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -186.774251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.774251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.774251 (E_RNA) where: Base-Base interactions energy: -49.910 where: short stacking energy: -46.395 Base-Backbone interact. energy: -0.492 local terms energy: -136.372320 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -766.061589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.061589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.061589 (E_RNA) where: Base-Base interactions energy: -529.052 where: short stacking energy: -229.333 Base-Backbone interact. energy: -1.426 local terms energy: -235.584016 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -705.041212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.041212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.041212 (E_RNA) where: Base-Base interactions energy: -488.176 where: short stacking energy: -208.937 Base-Backbone interact. energy: 5.848 local terms energy: -222.713313 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -61.043 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -701.159317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.159317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.159317 (E_RNA) where: Base-Base interactions energy: -473.424 where: short stacking energy: -222.298 Base-Backbone interact. energy: -0.482 local terms energy: -227.253587 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -67.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -672.069054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.069054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.069054 (E_RNA) where: Base-Base interactions energy: -468.183 where: short stacking energy: -210.879 Base-Backbone interact. energy: -0.764 local terms energy: -203.121429 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -55.354 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: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -648.238282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.238282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.238282 (E_RNA) where: Base-Base interactions energy: -450.531 where: short stacking energy: -181.794 Base-Backbone interact. energy: -0.757 local terms energy: -196.949604 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -602.424176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.424176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424176 (E_RNA) where: Base-Base interactions energy: -413.248 where: short stacking energy: -181.099 Base-Backbone interact. energy: -1.182 local terms energy: -187.994330 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.309 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: 126 Temperature: 1.200000 Total energy: -530.403374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.403374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.403374 (E_RNA) where: Base-Base interactions energy: -352.335 where: short stacking energy: -166.662 Base-Backbone interact. energy: -1.950 local terms energy: -176.118917 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -42.335 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: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -425.322569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.322569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.322569 (E_RNA) where: Base-Base interactions energy: -263.299 where: short stacking energy: -137.965 Base-Backbone interact. energy: 0.128 local terms energy: -162.151468 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -433.856791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.856791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.856791 (E_RNA) where: Base-Base interactions energy: -274.922 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.741 local terms energy: -158.194555 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -41.828 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -187.194934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.194934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.194934 (E_RNA) where: Base-Base interactions energy: -56.891 where: short stacking energy: -56.891 Base-Backbone interact. energy: -0.656 local terms energy: -129.647657 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: 0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -747.853158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.853158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.853158 (E_RNA) where: Base-Base interactions energy: -522.824 where: short stacking energy: -202.387 Base-Backbone interact. energy: -1.415 local terms energy: -223.614169 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -67.598 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -722.134629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.134629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.134629 (E_RNA) where: Base-Base interactions energy: -500.804 where: short stacking energy: -216.281 Base-Backbone interact. energy: 8.468 local terms energy: -229.798640 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -706.326134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.326134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.326134 (E_RNA) where: Base-Base interactions energy: -485.094 where: short stacking energy: -206.402 Base-Backbone interact. energy: -0.348 local terms energy: -220.884019 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -69.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -673.148701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.148701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.148701 (E_RNA) where: Base-Base interactions energy: -466.269 where: short stacking energy: -207.542 Base-Backbone interact. energy: -1.078 local terms energy: -205.802305 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -660.846187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.846187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.846187 (E_RNA) where: Base-Base interactions energy: -448.257 where: short stacking energy: -177.796 Base-Backbone interact. energy: -0.528 local terms energy: -212.061226 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -596.754173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.754173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.754173 (E_RNA) where: Base-Base interactions energy: -389.307 where: short stacking energy: -177.451 Base-Backbone interact. energy: -0.899 local terms energy: -206.549017 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -52.928 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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -533.621959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.621959 (E_RNA) where: Base-Base interactions energy: -366.184 where: short stacking energy: -161.129 Base-Backbone interact. energy: 8.264 local terms energy: -175.701727 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -38.368 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -429.960368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.960368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.960368 (E_RNA) where: Base-Base interactions energy: -263.310 where: short stacking energy: -122.413 Base-Backbone interact. energy: 2.300 local terms energy: -168.949895 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -18.412 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -381.550879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.550879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.550879 (E_RNA) where: Base-Base interactions energy: -220.023 where: short stacking energy: -105.838 Base-Backbone interact. energy: -1.627 local terms energy: -159.901021 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -21.976 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -208.860603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.860603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.860603 (E_RNA) where: Base-Base interactions energy: -80.345 where: short stacking energy: -67.537 Base-Backbone interact. energy: 0.905 local terms energy: -129.420238 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -752.533341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.533341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.533341 (E_RNA) where: Base-Base interactions energy: -523.493 where: short stacking energy: -220.337 Base-Backbone interact. energy: -1.575 local terms energy: -227.465190 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -66.846 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: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -721.948436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.948436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.948436 (E_RNA) where: Base-Base interactions energy: -511.053 where: short stacking energy: -204.960 Base-Backbone interact. energy: 4.093 local terms energy: -214.988533 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -54.220 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -693.883591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.883591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.883591 (E_RNA) where: Base-Base interactions energy: -465.585 where: short stacking energy: -211.974 Base-Backbone interact. energy: -0.535 local terms energy: -227.763629 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -68.532 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -684.040763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.040763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.040763 (E_RNA) where: Base-Base interactions energy: -462.045 where: short stacking energy: -215.329 Base-Backbone interact. energy: -1.044 local terms energy: -220.951727 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -680.946482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.946482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.946482 (E_RNA) where: Base-Base interactions energy: -474.727 where: short stacking energy: -207.304 Base-Backbone interact. energy: 1.455 local terms energy: -207.674309 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -529.525636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.525636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525636 (E_RNA) where: Base-Base interactions energy: -345.911 where: short stacking energy: -153.551 Base-Backbone interact. energy: 1.543 local terms energy: -185.157371 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -40.370 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -508.292334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.292334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.292334 (E_RNA) where: Base-Base interactions energy: -327.913 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.382 local terms energy: -179.996829 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -501.920580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.920580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.920580 (E_RNA) where: Base-Base interactions energy: -338.697 where: short stacking energy: -146.861 Base-Backbone interact. energy: 0.953 local terms energy: -164.175857 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.625 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: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -350.830097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.830097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.830097 (E_RNA) where: Base-Base interactions energy: -211.658 where: short stacking energy: -90.214 Base-Backbone interact. energy: -2.258 local terms energy: -136.914057 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -206.383165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.383165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.383165 (E_RNA) where: Base-Base interactions energy: -74.374 where: short stacking energy: -52.865 Base-Backbone interact. energy: -0.551 local terms energy: -131.458659 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: 4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -744.546123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.546123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.546123 (E_RNA) where: Base-Base interactions energy: -512.466 where: short stacking energy: -219.655 Base-Backbone interact. energy: -1.432 local terms energy: -230.647910 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -730.553844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.553844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.553844 (E_RNA) where: Base-Base interactions energy: -487.965 where: short stacking energy: -213.768 Base-Backbone interact. energy: 4.480 local terms energy: -247.068668 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -65.441 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -693.835404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.835404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.835404 (E_RNA) where: Base-Base interactions energy: -468.214 where: short stacking energy: -197.185 Base-Backbone interact. energy: 0.129 local terms energy: -225.750059 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -688.513977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.513977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.513977 (E_RNA) where: Base-Base interactions energy: -467.767 where: short stacking energy: -199.113 Base-Backbone interact. energy: -1.263 local terms energy: -219.484206 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -641.673439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.673439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.673439 (E_RNA) where: Base-Base interactions energy: -453.202 where: short stacking energy: -188.315 Base-Backbone interact. energy: -0.980 local terms energy: -187.491487 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -527.505936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.505936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.505936 (E_RNA) where: Base-Base interactions energy: -346.846 where: short stacking energy: -154.706 Base-Backbone interact. energy: -1.158 local terms energy: -179.501353 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -34.085 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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -521.362277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.362277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.362277 (E_RNA) where: Base-Base interactions energy: -350.119 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.247 local terms energy: -170.995813 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -510.615715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.615715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.615715 (E_RNA) where: Base-Base interactions energy: -339.238 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.546 local terms energy: -170.832404 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -349.385262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.385262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.385262 (E_RNA) where: Base-Base interactions energy: -200.252 where: short stacking energy: -112.257 Base-Backbone interact. energy: 0.307 local terms energy: -149.440575 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -193.585675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.585675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.585675 (E_RNA) where: Base-Base interactions energy: -62.944 where: short stacking energy: -51.914 Base-Backbone interact. energy: -3.917 local terms energy: -126.724231 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -768.174107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.174107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.174107 (E_RNA) where: Base-Base interactions energy: -528.339 where: short stacking energy: -226.480 Base-Backbone interact. energy: -1.248 local terms energy: -238.587555 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -67.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -716.727611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.727611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.727611 (E_RNA) where: Base-Base interactions energy: -500.807 where: short stacking energy: -217.156 Base-Backbone interact. energy: 5.460 local terms energy: -221.380389 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -64.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -724.399745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.399745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.399745 (E_RNA) where: Base-Base interactions energy: -487.302 where: short stacking energy: -203.620 Base-Backbone interact. energy: 1.627 local terms energy: -238.724706 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -55.429 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: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -671.373785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.373785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.373785 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -195.297 Base-Backbone interact. energy: -0.846 local terms energy: -232.139193 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -62.414 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: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -652.791244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.791244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.791244 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -197.487 Base-Backbone interact. energy: 0.258 local terms energy: -217.869703 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -510.959727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.959727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.959727 (E_RNA) where: Base-Base interactions energy: -331.135 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.928 local terms energy: -178.897385 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -513.228817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.228817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.228817 (E_RNA) where: Base-Base interactions energy: -338.722 where: short stacking energy: -161.182 Base-Backbone interact. energy: -1.104 local terms energy: -173.402406 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -487.005625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.005625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.005625 (E_RNA) where: Base-Base interactions energy: -331.201 where: short stacking energy: -144.762 Base-Backbone interact. energy: -0.397 local terms energy: -155.407963 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -29.658 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -411.800347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.800347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.800347 (E_RNA) where: Base-Base interactions energy: -242.255 where: short stacking energy: -128.076 Base-Backbone interact. energy: -2.222 local terms energy: -167.323324 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -194.156682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.156682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.156682 (E_RNA) where: Base-Base interactions energy: -86.377 where: short stacking energy: -65.226 Base-Backbone interact. energy: 0.844 local terms energy: -108.624020 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: 15.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -748.796171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.796171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.796171 (E_RNA) where: Base-Base interactions energy: -510.603 where: short stacking energy: -203.681 Base-Backbone interact. energy: -2.010 local terms energy: -236.182800 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -67.599 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -716.701469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.701469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.701469 (E_RNA) where: Base-Base interactions energy: -493.264 where: short stacking energy: -223.089 Base-Backbone interact. energy: 1.515 local terms energy: -224.952560 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -717.501313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.501313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.501313 (E_RNA) where: Base-Base interactions energy: -503.816 where: short stacking energy: -202.294 Base-Backbone interact. energy: 4.947 local terms energy: -218.633150 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -680.681978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.681978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.681978 (E_RNA) where: Base-Base interactions energy: -446.453 where: short stacking energy: -192.771 Base-Backbone interact. energy: -0.371 local terms energy: -233.858384 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -647.307420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.307420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.307420 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -192.444 Base-Backbone interact. energy: -0.805 local terms energy: -204.179075 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -543.308736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.308736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.308736 (E_RNA) where: Base-Base interactions energy: -351.662 where: short stacking energy: -162.779 Base-Backbone interact. energy: 0.962 local terms energy: -192.608730 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -489.858528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.858528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.858528 (E_RNA) where: Base-Base interactions energy: -307.056 where: short stacking energy: -136.044 Base-Backbone interact. energy: -0.316 local terms energy: -182.486844 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -25.333 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -491.170775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.170775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.170775 (E_RNA) where: Base-Base interactions energy: -316.863 where: short stacking energy: -146.532 Base-Backbone interact. energy: 1.207 local terms energy: -175.514654 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -378.448618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.448618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.448618 (E_RNA) where: Base-Base interactions energy: -237.606 where: short stacking energy: -121.572 Base-Backbone interact. energy: -1.871 local terms energy: -138.970983 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -18.194 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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -207.735681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.735681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.735681 (E_RNA) where: Base-Base interactions energy: -78.829 where: short stacking energy: -58.450 Base-Backbone interact. energy: -0.478 local terms energy: -128.428689 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: 4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -761.026773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.026773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.026773 (E_RNA) where: Base-Base interactions energy: -527.011 where: short stacking energy: -221.325 Base-Backbone interact. energy: -2.336 local terms energy: -231.679343 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -71.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -720.403327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.403327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.403327 (E_RNA) where: Base-Base interactions energy: -487.096 where: short stacking energy: -199.472 Base-Backbone interact. energy: -0.602 local terms energy: -232.705564 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -55.746 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -714.292517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.292517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.292517 (E_RNA) where: Base-Base interactions energy: -500.153 where: short stacking energy: -201.098 Base-Backbone interact. energy: 4.964 local terms energy: -219.103294 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -56.445 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -678.082795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.082795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.082795 (E_RNA) where: Base-Base interactions energy: -460.714 where: short stacking energy: -198.956 Base-Backbone interact. energy: 0.015 local terms energy: -217.383513 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -657.893178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.893178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.893178 (E_RNA) where: Base-Base interactions energy: -451.226 where: short stacking energy: -189.059 Base-Backbone interact. energy: -1.374 local terms energy: -205.293124 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -58.005 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -534.626429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.626429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.626429 (E_RNA) where: Base-Base interactions energy: -356.584 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.464 local terms energy: -177.579151 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -40.882 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: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -526.263500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.263500 (E_RNA) where: Base-Base interactions energy: -352.248 where: short stacking energy: -151.288 Base-Backbone interact. energy: 1.601 local terms energy: -175.615674 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -36.103 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -477.773384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.773384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.773384 (E_RNA) where: Base-Base interactions energy: -319.822 where: short stacking energy: -141.081 Base-Backbone interact. energy: -1.418 local terms energy: -156.533366 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -26.221 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -378.534886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.534886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.534886 (E_RNA) where: Base-Base interactions energy: -220.628 where: short stacking energy: -110.022 Base-Backbone interact. energy: -0.005 local terms energy: -157.901944 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -204.534794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.534794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.534794 (E_RNA) where: Base-Base interactions energy: -75.355 where: short stacking energy: -61.270 Base-Backbone interact. energy: -0.500 local terms energy: -128.679715 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: 10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -765.440560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.440560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.440560 (E_RNA) where: Base-Base interactions energy: -529.807 where: short stacking energy: -231.313 Base-Backbone interact. energy: -2.702 local terms energy: -232.931243 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -70.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -705.291646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.291646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.291646 (E_RNA) where: Base-Base interactions energy: -497.533 where: short stacking energy: -209.575 Base-Backbone interact. energy: 3.348 local terms energy: -211.106693 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -62.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -712.941431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.941431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.941431 (E_RNA) where: Base-Base interactions energy: -478.240 where: short stacking energy: -209.448 Base-Backbone interact. energy: -0.749 local terms energy: -233.952649 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -58.638 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -668.205243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.205243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.205243 (E_RNA) where: Base-Base interactions energy: -449.315 where: short stacking energy: -189.875 Base-Backbone interact. energy: -0.582 local terms energy: -218.308032 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -657.727011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.727011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.727011 (E_RNA) where: Base-Base interactions energy: -446.788 where: short stacking energy: -198.979 Base-Backbone interact. energy: 1.109 local terms energy: -212.047433 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -568.264587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264587 (E_RNA) where: Base-Base interactions energy: -368.234 where: short stacking energy: -159.909 Base-Backbone interact. energy: 1.106 local terms energy: -201.136667 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -548.186284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.186284 (E_RNA) where: Base-Base interactions energy: -355.811 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.906 local terms energy: -191.469512 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -42.598 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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -480.306028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.306028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.306028 (E_RNA) where: Base-Base interactions energy: -309.092 where: short stacking energy: -130.527 Base-Backbone interact. energy: -0.917 local terms energy: -170.297717 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -32.959 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: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -371.362168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.362168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.362168 (E_RNA) where: Base-Base interactions energy: -226.500 where: short stacking energy: -106.719 Base-Backbone interact. energy: -1.379 local terms energy: -143.482834 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -14.665 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -221.573268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.573268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.573268 (E_RNA) where: Base-Base interactions energy: -95.229 where: short stacking energy: -60.164 Base-Backbone interact. energy: -1.158 local terms energy: -125.186192 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.565 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: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -739.918057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.918057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.918057 (E_RNA) where: Base-Base interactions energy: -515.009 where: short stacking energy: -218.052 Base-Backbone interact. energy: 5.965 local terms energy: -230.874443 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -750.372655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.372655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.372655 (E_RNA) where: Base-Base interactions energy: -524.661 where: short stacking energy: -212.777 Base-Backbone interact. energy: -1.344 local terms energy: -224.366783 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -69.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -699.986248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.986248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.986248 (E_RNA) where: Base-Base interactions energy: -467.061 where: short stacking energy: -209.897 Base-Backbone interact. energy: -0.840 local terms energy: -232.084916 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -686.049342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.049342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.049342 (E_RNA) where: Base-Base interactions energy: -476.694 where: short stacking energy: -198.878 Base-Backbone interact. energy: -1.077 local terms energy: -208.278515 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -679.502103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.502103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.502103 (E_RNA) where: Base-Base interactions energy: -468.839 where: short stacking energy: -213.725 Base-Backbone interact. energy: -0.467 local terms energy: -210.196090 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -593.341618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.341618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.341618 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -180.976 Base-Backbone interact. energy: 1.863 local terms energy: -202.063016 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -514.713509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.713509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.713509 (E_RNA) where: Base-Base interactions energy: -345.919 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.263 local terms energy: -168.531526 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -447.627897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.627897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.627897 (E_RNA) where: Base-Base interactions energy: -293.267 where: short stacking energy: -135.019 Base-Backbone interact. energy: -0.463 local terms energy: -153.897828 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -416.677198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.677198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.677198 (E_RNA) where: Base-Base interactions energy: -256.145 where: short stacking energy: -136.147 Base-Backbone interact. energy: -0.336 local terms energy: -160.196182 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -234.121474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.121474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.121474 (E_RNA) where: Base-Base interactions energy: -84.693 where: short stacking energy: -60.430 Base-Backbone interact. energy: -0.017 local terms energy: -149.410988 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: 5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -734.022548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.022548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.022548 (E_RNA) where: Base-Base interactions energy: -498.699 where: short stacking energy: -216.507 Base-Backbone interact. energy: 6.155 local terms energy: -241.478534 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -759.407529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.407529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.407529 (E_RNA) where: Base-Base interactions energy: -532.664 where: short stacking energy: -218.845 Base-Backbone interact. energy: -2.116 local terms energy: -224.627648 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -67.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -700.265821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.265821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.265821 (E_RNA) where: Base-Base interactions energy: -482.108 where: short stacking energy: -224.141 Base-Backbone interact. energy: -1.143 local terms energy: -217.014486 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -687.128121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.128121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.128121 (E_RNA) where: Base-Base interactions energy: -473.825 where: short stacking energy: -224.332 Base-Backbone interact. energy: -1.157 local terms energy: -212.146925 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -662.374699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.374699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.374699 (E_RNA) where: Base-Base interactions energy: -469.756 where: short stacking energy: -206.790 Base-Backbone interact. energy: -2.100 local terms energy: -190.518380 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -55.111 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: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -574.427266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.427266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.427266 (E_RNA) where: Base-Base interactions energy: -369.648 where: short stacking energy: -183.062 Base-Backbone interact. energy: -0.576 local terms energy: -204.203534 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -53.349 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -537.205149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.205149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.205149 (E_RNA) where: Base-Base interactions energy: -340.178 where: short stacking energy: -169.062 Base-Backbone interact. energy: 1.064 local terms energy: -198.091524 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -461.723033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.723033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.723033 (E_RNA) where: Base-Base interactions energy: -301.817 where: short stacking energy: -137.401 Base-Backbone interact. energy: 0.405 local terms energy: -160.311056 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -370.050454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.050454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.050454 (E_RNA) where: Base-Base interactions energy: -212.316 where: short stacking energy: -119.654 Base-Backbone interact. energy: -0.735 local terms energy: -156.998876 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -187.603200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.603200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.603200 (E_RNA) where: Base-Base interactions energy: -69.396 where: short stacking energy: -40.937 Base-Backbone interact. energy: 1.398 local terms energy: -119.605722 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: 8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -755.508583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.508583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.508583 (E_RNA) where: Base-Base interactions energy: -525.684 where: short stacking energy: -208.361 Base-Backbone interact. energy: -1.350 local terms energy: -228.474385 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -734.737147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.737147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.737147 (E_RNA) where: Base-Base interactions energy: -499.169 where: short stacking energy: -215.158 Base-Backbone interact. energy: 5.078 local terms energy: -240.645467 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -688.850420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.850420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.850420 (E_RNA) where: Base-Base interactions energy: -467.903 where: short stacking energy: -207.860 Base-Backbone interact. energy: -0.795 local terms energy: -220.152467 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -695.246959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.246959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.246959 (E_RNA) where: Base-Base interactions energy: -465.951 where: short stacking energy: -226.420 Base-Backbone interact. energy: -0.014 local terms energy: -229.281154 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -69.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -669.839183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.839183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.839183 (E_RNA) where: Base-Base interactions energy: -466.823 where: short stacking energy: -193.284 Base-Backbone interact. energy: 0.345 local terms energy: -203.361181 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -585.595610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595610 (E_RNA) where: Base-Base interactions energy: -372.862 where: short stacking energy: -187.824 Base-Backbone interact. energy: -1.231 local terms energy: -211.502640 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -518.451854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.451854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.451854 (E_RNA) where: Base-Base interactions energy: -344.018 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.641 local terms energy: -173.792269 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -33.199 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -467.112803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.112803 (E_RNA) where: Base-Base interactions energy: -297.080 where: short stacking energy: -152.100 Base-Backbone interact. energy: 0.353 local terms energy: -170.385552 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -391.708284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.708284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.708284 (E_RNA) where: Base-Base interactions energy: -201.074 where: short stacking energy: -95.980 Base-Backbone interact. energy: -1.017 local terms energy: -189.616739 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -208.377110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.377110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.377110 (E_RNA) where: Base-Base interactions energy: -71.074 where: short stacking energy: -70.776 Base-Backbone interact. energy: 0.018 local terms energy: -137.321372 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -750.300502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.300502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.300502 (E_RNA) where: Base-Base interactions energy: -513.747 where: short stacking energy: -220.164 Base-Backbone interact. energy: -2.773 local terms energy: -233.779728 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -695.772377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.772377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.772377 (E_RNA) where: Base-Base interactions energy: -457.979 where: short stacking energy: -198.097 Base-Backbone interact. energy: -1.168 local terms energy: -236.626031 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -690.315771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.315771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.315771 (E_RNA) where: Base-Base interactions energy: -480.999 where: short stacking energy: -223.520 Base-Backbone interact. energy: 1.159 local terms energy: -210.475804 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -62.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -692.499590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.499590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.499590 (E_RNA) where: Base-Base interactions energy: -470.096 where: short stacking energy: -220.786 Base-Backbone interact. energy: 2.975 local terms energy: -225.378550 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -71.059 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -669.011979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.011979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.011979 (E_RNA) where: Base-Base interactions energy: -458.157 where: short stacking energy: -193.576 Base-Backbone interact. energy: -1.754 local terms energy: -209.101481 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -592.795871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.795871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795871 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -172.709 Base-Backbone interact. energy: 0.701 local terms energy: -211.328956 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -56.959 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: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -538.664769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.664769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.664769 (E_RNA) where: Base-Base interactions energy: -354.817 where: short stacking energy: -149.301 Base-Backbone interact. energy: -1.918 local terms energy: -181.929789 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -452.336536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.336536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.336536 (E_RNA) where: Base-Base interactions energy: -272.074 where: short stacking energy: -148.635 Base-Backbone interact. energy: -1.764 local terms energy: -178.499197 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -428.175158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.175158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.175158 (E_RNA) where: Base-Base interactions energy: -273.545 where: short stacking energy: -125.434 Base-Backbone interact. energy: 0.553 local terms energy: -155.183477 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -23.053 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: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -197.440413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.440413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.440413 (E_RNA) where: Base-Base interactions energy: -75.060 where: short stacking energy: -71.316 Base-Backbone interact. energy: -1.688 local terms energy: -120.693314 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -715.967369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.967369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.967369 (E_RNA) where: Base-Base interactions energy: -493.734 where: short stacking energy: -215.254 Base-Backbone interact. energy: -1.014 local terms energy: -221.219648 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -61.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -738.397267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.397267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.397267 (E_RNA) where: Base-Base interactions energy: -515.846 where: short stacking energy: -212.718 Base-Backbone interact. energy: -1.213 local terms energy: -221.338271 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -63.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -714.551839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.551839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.551839 (E_RNA) where: Base-Base interactions energy: -489.464 where: short stacking energy: -211.561 Base-Backbone interact. energy: -0.853 local terms energy: -224.234695 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -684.139936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.139936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.139936 (E_RNA) where: Base-Base interactions energy: -471.465 where: short stacking energy: -201.380 Base-Backbone interact. energy: -0.145 local terms energy: -212.529845 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -660.389172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.389172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.389172 (E_RNA) where: Base-Base interactions energy: -458.152 where: short stacking energy: -195.319 Base-Backbone interact. energy: 0.919 local terms energy: -203.155790 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -52.072 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -595.706054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.706054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706054 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -179.828 Base-Backbone interact. energy: -1.036 local terms energy: -190.448845 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.713 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: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -457.262571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.262571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.262571 (E_RNA) where: Base-Base interactions energy: -274.859 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.443 local terms energy: -181.960596 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -545.097774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.097774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.097774 (E_RNA) where: Base-Base interactions energy: -353.395 where: short stacking energy: -155.527 Base-Backbone interact. energy: -1.794 local terms energy: -189.908691 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -380.106048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.106048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.106048 (E_RNA) where: Base-Base interactions energy: -226.914 where: short stacking energy: -100.722 Base-Backbone interact. energy: -1.111 local terms energy: -152.080393 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -223.776058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.776058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.776058 (E_RNA) where: Base-Base interactions energy: -93.238 where: short stacking energy: -81.865 Base-Backbone interact. energy: -0.588 local terms energy: -129.950091 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -744.818202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.818202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.818202 (E_RNA) where: Base-Base interactions energy: -510.057 where: short stacking energy: -232.000 Base-Backbone interact. energy: -0.588 local terms energy: -234.173518 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -63.250 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -725.526276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.526276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.526276 (E_RNA) where: Base-Base interactions energy: -494.662 where: short stacking energy: -208.112 Base-Backbone interact. energy: -1.538 local terms energy: -229.326114 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -58.590 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -715.900025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.900025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.900025 (E_RNA) where: Base-Base interactions energy: -478.225 where: short stacking energy: -218.096 Base-Backbone interact. energy: -1.129 local terms energy: -236.545276 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -698.209162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.209162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.209162 (E_RNA) where: Base-Base interactions energy: -479.077 where: short stacking energy: -213.996 Base-Backbone interact. energy: -0.457 local terms energy: -218.675051 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -68.071 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -650.888431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.888431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.888431 (E_RNA) where: Base-Base interactions energy: -449.883 where: short stacking energy: -198.049 Base-Backbone interact. energy: -1.202 local terms energy: -199.803439 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -59.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -614.783851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.783851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.783851 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -191.900 Base-Backbone interact. energy: -2.561 local terms energy: -205.189731 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -488.451228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.451228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.451228 (E_RNA) where: Base-Base interactions energy: -309.052 where: short stacking energy: -148.016 Base-Backbone interact. energy: -0.326 local terms energy: -179.072432 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -531.255611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.255611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.255611 (E_RNA) where: Base-Base interactions energy: -364.329 where: short stacking energy: -158.997 Base-Backbone interact. energy: -1.082 local terms energy: -165.844617 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -404.163583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.163583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.163583 (E_RNA) where: Base-Base interactions energy: -265.923 where: short stacking energy: -107.587 Base-Backbone interact. energy: 0.885 local terms energy: -139.126189 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -10.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -199.766639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.766639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.766639 (E_RNA) where: Base-Base interactions energy: -83.779 where: short stacking energy: -59.672 Base-Backbone interact. energy: -0.510 local terms energy: -115.477160 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: 1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -740.542439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.542439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.542439 (E_RNA) where: Base-Base interactions energy: -520.521 where: short stacking energy: -204.172 Base-Backbone interact. energy: -1.399 local terms energy: -218.623131 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -722.314439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.314439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.314439 (E_RNA) where: Base-Base interactions energy: -493.034 where: short stacking energy: -222.040 Base-Backbone interact. energy: -1.739 local terms energy: -227.541418 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -718.311740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.311740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.311740 (E_RNA) where: Base-Base interactions energy: -493.187 where: short stacking energy: -214.212 Base-Backbone interact. energy: -1.564 local terms energy: -223.560672 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -68.721 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: 140 Temperature: 1.050000 Total energy: -693.708230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.708230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.708230 (E_RNA) where: Base-Base interactions energy: -473.281 where: short stacking energy: -207.891 Base-Backbone interact. energy: -0.700 local terms energy: -219.726830 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -63.292 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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -635.169123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.169123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.169123 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -195.596 Base-Backbone interact. energy: -0.318 local terms energy: -216.156096 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -636.103273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.103273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.103273 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -185.472 Base-Backbone interact. energy: 2.411 local terms energy: -206.219712 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -561.926787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.926787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.926787 (E_RNA) where: Base-Base interactions energy: -370.968 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.040 local terms energy: -190.919546 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -44.004 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: 140 Temperature: 1.250000 Total energy: -450.535913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.535913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535913 (E_RNA) where: Base-Base interactions energy: -281.188 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.375 local terms energy: -168.972908 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -406.440582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.440582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.440582 (E_RNA) where: Base-Base interactions energy: -257.517 where: short stacking energy: -115.695 Base-Backbone interact. energy: -0.840 local terms energy: -148.083565 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -201.752569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.752569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.752569 (E_RNA) where: Base-Base interactions energy: -80.148 where: short stacking energy: -59.822 Base-Backbone interact. energy: -3.014 local terms energy: -118.590679 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -737.664971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.664971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.664971 (E_RNA) where: Base-Base interactions energy: -495.287 where: short stacking energy: -212.780 Base-Backbone interact. energy: -1.506 local terms energy: -240.871920 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -65.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -710.920044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.920044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.920044 (E_RNA) where: Base-Base interactions energy: -475.099 where: short stacking energy: -208.548 Base-Backbone interact. energy: -0.756 local terms energy: -235.065315 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -67.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -701.201570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.201570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.201570 (E_RNA) where: Base-Base interactions energy: -484.384 where: short stacking energy: -209.430 Base-Backbone interact. energy: 2.398 local terms energy: -219.215493 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -685.840282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.840282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.840282 (E_RNA) where: Base-Base interactions energy: -469.568 where: short stacking energy: -216.640 Base-Backbone interact. energy: -0.172 local terms energy: -216.100706 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -615.846765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.846765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.846765 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -183.914 Base-Backbone interact. energy: -0.573 local terms energy: -207.991816 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -637.764205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.764205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.764205 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -182.426 Base-Backbone interact. energy: 0.089 local terms energy: -196.250749 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -46.122 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -531.535149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.535149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.535149 (E_RNA) where: Base-Base interactions energy: -352.759 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.483 local terms energy: -178.293799 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -39.292 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: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -466.348364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.348364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.348364 (E_RNA) where: Base-Base interactions energy: -285.880 where: short stacking energy: -123.345 Base-Backbone interact. energy: -1.286 local terms energy: -179.182487 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -356.737232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.737232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.737232 (E_RNA) where: Base-Base interactions energy: -219.761 where: short stacking energy: -86.522 Base-Backbone interact. energy: 8.225 local terms energy: -145.200906 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -1.011 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: 141 Temperature: 1.350000 Total energy: -212.396908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.396908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.396908 (E_RNA) where: Base-Base interactions energy: -96.538 where: short stacking energy: -78.091 Base-Backbone interact. energy: 3.218 local terms energy: -119.077784 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -762.190971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.190971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.190971 (E_RNA) where: Base-Base interactions energy: -520.255 where: short stacking energy: -226.648 Base-Backbone interact. energy: -1.710 local terms energy: -240.225475 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -69.825 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -725.466960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.466960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.466960 (E_RNA) where: Base-Base interactions energy: -479.703 where: short stacking energy: -219.334 Base-Backbone interact. energy: -0.301 local terms energy: -245.463035 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -714.662526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.662526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.662526 (E_RNA) where: Base-Base interactions energy: -503.567 where: short stacking energy: -219.304 Base-Backbone interact. energy: -0.365 local terms energy: -210.730251 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -686.223263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.223263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.223263 (E_RNA) where: Base-Base interactions energy: -465.222 where: short stacking energy: -218.390 Base-Backbone interact. energy: -0.282 local terms energy: -220.719705 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -661.276843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.276843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.276843 (E_RNA) where: Base-Base interactions energy: -446.885 where: short stacking energy: -205.919 Base-Backbone interact. energy: 1.221 local terms energy: -215.612974 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -612.202551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.202551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.202551 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -186.624 Base-Backbone interact. energy: 0.738 local terms energy: -182.158361 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -55.406 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: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -457.529379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.529379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.529379 (E_RNA) where: Base-Base interactions energy: -288.960 where: short stacking energy: -130.106 Base-Backbone interact. energy: 2.422 local terms energy: -170.991878 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -481.867438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.867438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.867438 (E_RNA) where: Base-Base interactions energy: -336.315 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.425 local terms energy: -145.127428 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -395.036286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.036286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.036286 (E_RNA) where: Base-Base interactions energy: -256.786 where: short stacking energy: -118.852 Base-Backbone interact. energy: 3.284 local terms energy: -141.534072 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -233.324338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.324338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.324338 (E_RNA) where: Base-Base interactions energy: -99.379 where: short stacking energy: -68.646 Base-Backbone interact. energy: 1.082 local terms energy: -135.028168 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -9.137 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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -759.616911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.616911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.616911 (E_RNA) where: Base-Base interactions energy: -514.548 where: short stacking energy: -215.392 Base-Backbone interact. energy: -1.709 local terms energy: -243.360266 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -731.113858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.113858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.113858 (E_RNA) where: Base-Base interactions energy: -504.606 where: short stacking energy: -223.265 Base-Backbone interact. energy: -0.786 local terms energy: -225.721127 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -62.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -712.407140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.407140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.407140 (E_RNA) where: Base-Base interactions energy: -490.097 where: short stacking energy: -223.860 Base-Backbone interact. energy: 1.607 local terms energy: -223.917881 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -676.320441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.320441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.320441 (E_RNA) where: Base-Base interactions energy: -454.997 where: short stacking energy: -182.412 Base-Backbone interact. energy: -1.997 local terms energy: -219.326198 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -667.476672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.476672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.476672 (E_RNA) where: Base-Base interactions energy: -454.857 where: short stacking energy: -201.329 Base-Backbone interact. energy: -2.416 local terms energy: -210.203423 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -614.438681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.438681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.438681 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -178.282 Base-Backbone interact. energy: -1.620 local terms energy: -199.264495 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -491.029593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.029593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.029593 (E_RNA) where: Base-Base interactions energy: -291.412 where: short stacking energy: -152.882 Base-Backbone interact. energy: 0.612 local terms energy: -200.229120 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -481.411794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.411794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.411794 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.770 local terms energy: -161.677906 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -28.770 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: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -358.404216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.404216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.404216 (E_RNA) where: Base-Base interactions energy: -204.830 where: short stacking energy: -103.352 Base-Backbone interact. energy: -2.115 local terms energy: -151.458940 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -15.430 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: 143 Temperature: 1.350000 Total energy: -215.661293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.661293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.661293 (E_RNA) where: Base-Base interactions energy: -88.123 where: short stacking energy: -45.068 Base-Backbone interact. energy: -2.142 local terms energy: -125.395806 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: 3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -736.490934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.490934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.490934 (E_RNA) where: Base-Base interactions energy: -491.393 where: short stacking energy: -207.465 Base-Backbone interact. energy: -1.010 local terms energy: -244.087939 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -63.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -734.395202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.395202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.395202 (E_RNA) where: Base-Base interactions energy: -496.598 where: short stacking energy: -218.840 Base-Backbone interact. energy: -0.970 local terms energy: -236.827379 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -63.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -713.188863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.188863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.188863 (E_RNA) where: Base-Base interactions energy: -486.808 where: short stacking energy: -206.404 Base-Backbone interact. energy: -2.378 local terms energy: -224.003048 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -665.775709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.775709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.775709 (E_RNA) where: Base-Base interactions energy: -456.628 where: short stacking energy: -199.007 Base-Backbone interact. energy: -0.687 local terms energy: -208.460088 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -51.089 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -640.600703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.600703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.600703 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -167.585 Base-Backbone interact. energy: -1.769 local terms energy: -207.956022 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -44.338 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -617.660728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.660728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.660728 (E_RNA) where: Base-Base interactions energy: -405.645 where: short stacking energy: -182.651 Base-Backbone interact. energy: -0.823 local terms energy: -211.192939 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -504.974387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.974387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.974387 (E_RNA) where: Base-Base interactions energy: -339.276 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.823 local terms energy: -164.875039 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -417.985042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.985042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.985042 (E_RNA) where: Base-Base interactions energy: -268.367 where: short stacking energy: -127.281 Base-Backbone interact. energy: -0.923 local terms energy: -148.695642 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -18.660 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -389.228768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.228768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.228768 (E_RNA) where: Base-Base interactions energy: -240.434 where: short stacking energy: -106.145 Base-Backbone interact. energy: -0.434 local terms energy: -148.360677 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -18.236 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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -209.892852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.892852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.892852 (E_RNA) where: Base-Base interactions energy: -95.634 where: short stacking energy: -55.874 Base-Backbone interact. energy: 4.532 local terms energy: -118.790440 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -7.522 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: 145 Temperature: 0.900000 Total energy: -748.649922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.649922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.649922 (E_RNA) where: Base-Base interactions energy: -515.414 where: short stacking energy: -200.555 Base-Backbone interact. energy: -2.161 local terms energy: -231.075169 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -715.367222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.367222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.367222 (E_RNA) where: Base-Base interactions energy: -499.400 where: short stacking energy: -209.637 Base-Backbone interact. energy: -0.821 local terms energy: -215.146051 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -56.158 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -703.981299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.981299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.981299 (E_RNA) where: Base-Base interactions energy: -474.670 where: short stacking energy: -212.911 Base-Backbone interact. energy: -0.533 local terms energy: -228.778144 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -670.093074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.093074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.093074 (E_RNA) where: Base-Base interactions energy: -474.400 where: short stacking energy: -212.941 Base-Backbone interact. energy: -0.860 local terms energy: -194.833439 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -639.157585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.157585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.157585 (E_RNA) where: Base-Base interactions energy: -442.189 where: short stacking energy: -181.427 Base-Backbone interact. energy: -0.208 local terms energy: -196.761112 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -46.892 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -621.484241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.484241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.484241 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -180.153 Base-Backbone interact. energy: -0.466 local terms energy: -206.194621 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -520.321512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.321512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.321512 (E_RNA) where: Base-Base interactions energy: -343.554 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.981 local terms energy: -175.786649 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -402.426078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.426078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.426078 (E_RNA) where: Base-Base interactions energy: -266.479 where: short stacking energy: -131.016 Base-Backbone interact. energy: 0.041 local terms energy: -135.988286 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -388.885694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.885694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.885694 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -103.645 Base-Backbone interact. energy: -1.124 local terms energy: -145.905943 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -20.851 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -196.401503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.401503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.401503 (E_RNA) where: Base-Base interactions energy: -83.568 where: short stacking energy: -70.237 Base-Backbone interact. energy: 2.217 local terms energy: -115.049703 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -11.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -753.835658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.835658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.835658 (E_RNA) where: Base-Base interactions energy: -531.112 where: short stacking energy: -219.605 Base-Backbone interact. energy: -1.182 local terms energy: -221.541435 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -60.602 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -726.494842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.494842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.494842 (E_RNA) where: Base-Base interactions energy: -498.306 where: short stacking energy: -210.542 Base-Backbone interact. energy: 2.262 local terms energy: -230.451032 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -683.445002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.445002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.445002 (E_RNA) where: Base-Base interactions energy: -466.136 where: short stacking energy: -197.253 Base-Backbone interact. energy: -1.374 local terms energy: -215.934555 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -58.137 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -666.026486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.026486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.026486 (E_RNA) where: Base-Base interactions energy: -444.283 where: short stacking energy: -181.004 Base-Backbone interact. energy: -0.647 local terms energy: -221.096226 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -53.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -628.636122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.636122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.636122 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -183.462 Base-Backbone interact. energy: -0.434 local terms energy: -189.305777 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -620.165554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.165554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.165554 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -193.409 Base-Backbone interact. energy: 0.828 local terms energy: -204.725861 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -543.572098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.572098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.572098 (E_RNA) where: Base-Base interactions energy: -367.167 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.222 local terms energy: -176.182638 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -386.876933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.876933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.876933 (E_RNA) where: Base-Base interactions energy: -226.243 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.413 local terms energy: -160.221054 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -375.127419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.127419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.127419 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -103.281 Base-Backbone interact. energy: -0.912 local terms energy: -133.937224 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -207.898061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.898061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.898061 (E_RNA) where: Base-Base interactions energy: -70.124 where: short stacking energy: -42.691 Base-Backbone interact. energy: -0.097 local terms energy: -137.677256 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -760.043421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.043421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.043421 (E_RNA) where: Base-Base interactions energy: -522.612 where: short stacking energy: -216.406 Base-Backbone interact. energy: -0.933 local terms energy: -236.497990 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -64.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -723.507522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.507522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.507522 (E_RNA) where: Base-Base interactions energy: -500.852 where: short stacking energy: -213.805 Base-Backbone interact. energy: 5.625 local terms energy: -228.280588 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -59.436 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: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -704.404591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.404591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.404591 (E_RNA) where: Base-Base interactions energy: -483.748 where: short stacking energy: -212.232 Base-Backbone interact. energy: 0.617 local terms energy: -221.273906 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -59.282 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: 147 Temperature: 1.050000 Total energy: -692.934073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.934073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.934073 (E_RNA) where: Base-Base interactions energy: -476.910 where: short stacking energy: -205.515 Base-Backbone interact. energy: -1.558 local terms energy: -214.466317 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -57.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -612.851735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.851735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.851735 (E_RNA) where: Base-Base interactions energy: -424.916 where: short stacking energy: -191.328 Base-Backbone interact. energy: -0.136 local terms energy: -187.799863 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -603.594515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.594515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594515 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -195.549 Base-Backbone interact. energy: -0.032 local terms energy: -204.515900 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -57.114 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: 147 Temperature: 1.200000 Total energy: -525.925989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.925989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.925989 (E_RNA) where: Base-Base interactions energy: -339.181 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.204 local terms energy: -186.541138 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -35.529 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -399.504007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.504007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.504007 (E_RNA) where: Base-Base interactions energy: -237.805 where: short stacking energy: -111.817 Base-Backbone interact. energy: -1.742 local terms energy: -159.956258 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -23.909 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -364.438160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.438160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.438160 (E_RNA) where: Base-Base interactions energy: -221.995 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.620 local terms energy: -141.823804 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -25.003 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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -203.277066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.277066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.277066 (E_RNA) where: Base-Base interactions energy: -80.549 where: short stacking energy: -52.162 Base-Backbone interact. energy: 3.575 local terms energy: -126.302938 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: 2.316 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: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -764.798535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.798535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.798535 (E_RNA) where: Base-Base interactions energy: -529.096 where: short stacking energy: -209.016 Base-Backbone interact. energy: -1.846 local terms energy: -233.856063 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -723.037005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.037005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.037005 (E_RNA) where: Base-Base interactions energy: -507.145 where: short stacking energy: -218.173 Base-Backbone interact. energy: 5.051 local terms energy: -220.942150 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -64.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -714.685809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.685809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.685809 (E_RNA) where: Base-Base interactions energy: -488.970 where: short stacking energy: -213.437 Base-Backbone interact. energy: -0.673 local terms energy: -225.042639 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -61.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -677.619180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.619180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.619180 (E_RNA) where: Base-Base interactions energy: -482.161 where: short stacking energy: -210.022 Base-Backbone interact. energy: -1.251 local terms energy: -194.206899 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -635.450133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.450133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.450133 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -208.964 Base-Backbone interact. energy: 0.021 local terms energy: -212.595976 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -605.983470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.983470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.983470 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -179.413 Base-Backbone interact. energy: 1.872 local terms energy: -193.745093 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -527.514812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.514812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.514812 (E_RNA) where: Base-Base interactions energy: -343.374 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.472 local terms energy: -183.669205 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -378.329959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.329959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.329959 (E_RNA) where: Base-Base interactions energy: -218.379 where: short stacking energy: -118.067 Base-Backbone interact. energy: -0.501 local terms energy: -159.449534 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -21.674 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: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -391.668810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.668810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.668810 (E_RNA) where: Base-Base interactions energy: -233.330 where: short stacking energy: -108.700 Base-Backbone interact. energy: -1.157 local terms energy: -157.181992 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -20.016 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: 148 Temperature: 1.350000 Total energy: -199.871273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.871273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.871273 (E_RNA) where: Base-Base interactions energy: -65.788 where: short stacking energy: -64.718 Base-Backbone interact. energy: 0.677 local terms energy: -134.760245 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -758.178259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.178259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.178259 (E_RNA) where: Base-Base interactions energy: -532.923 where: short stacking energy: -206.593 Base-Backbone interact. energy: -1.658 local terms energy: -223.597479 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -61.974 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -735.380136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.380136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.380136 (E_RNA) where: Base-Base interactions energy: -510.745 where: short stacking energy: -218.562 Base-Backbone interact. energy: -0.002 local terms energy: -224.633095 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -699.011656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.011656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.011656 (E_RNA) where: Base-Base interactions energy: -482.255 where: short stacking energy: -206.125 Base-Backbone interact. energy: 5.393 local terms energy: -222.149728 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -57.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -684.809335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.809335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.809335 (E_RNA) where: Base-Base interactions energy: -470.151 where: short stacking energy: -204.655 Base-Backbone interact. energy: -1.214 local terms energy: -213.444698 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -589.269266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.269266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269266 (E_RNA) where: Base-Base interactions energy: -376.203 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.927 local terms energy: -212.139312 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -619.159453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.159453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.159453 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -179.968 Base-Backbone interact. energy: 0.379 local terms energy: -188.104597 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -48.923 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: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -521.560549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.560549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.560549 (E_RNA) where: Base-Base interactions energy: -324.795 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.289 local terms energy: -196.475685 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -393.515742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.515742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.515742 (E_RNA) where: Base-Base interactions energy: -236.768 where: short stacking energy: -129.594 Base-Backbone interact. energy: 0.986 local terms energy: -157.733845 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -26.097 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -333.003796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.003796 (E_RNA) where: Base-Base interactions energy: -196.217 where: short stacking energy: -90.986 Base-Backbone interact. energy: 2.308 local terms energy: -139.094765 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -239.334062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.334062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.334062 (E_RNA) where: Base-Base interactions energy: -109.786 where: short stacking energy: -74.531 Base-Backbone interact. energy: 0.703 local terms energy: -130.251454 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: 4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -748.002647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.002647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.002647 (E_RNA) where: Base-Base interactions energy: -518.003 where: short stacking energy: -222.414 Base-Backbone interact. energy: -0.365 local terms energy: -229.634519 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -749.311755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.311755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.311755 (E_RNA) where: Base-Base interactions energy: -532.081 where: short stacking energy: -215.591 Base-Backbone interact. energy: -1.164 local terms energy: -216.067055 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -61.125 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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -709.143496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.143496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.143496 (E_RNA) where: Base-Base interactions energy: -494.739 where: short stacking energy: -200.712 Base-Backbone interact. energy: 0.792 local terms energy: -215.196497 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -693.276518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.276518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.276518 (E_RNA) where: Base-Base interactions energy: -465.870 where: short stacking energy: -207.955 Base-Backbone interact. energy: -0.755 local terms energy: -226.652080 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -649.234060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.234060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.234060 (E_RNA) where: Base-Base interactions energy: -448.250 where: short stacking energy: -178.517 Base-Backbone interact. energy: 2.072 local terms energy: -203.055898 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -48.255 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -584.975073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.975073 (E_RNA) where: Base-Base interactions energy: -388.793 where: short stacking energy: -179.012 Base-Backbone interact. energy: -0.729 local terms energy: -195.453448 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -502.607432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.607432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607432 (E_RNA) where: Base-Base interactions energy: -322.391 where: short stacking energy: -159.172 Base-Backbone interact. energy: -1.042 local terms energy: -179.174997 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -419.779504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.779504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.779504 (E_RNA) where: Base-Base interactions energy: -285.358 where: short stacking energy: -123.017 Base-Backbone interact. energy: -0.526 local terms energy: -133.895203 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -325.813066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.813066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.813066 (E_RNA) where: Base-Base interactions energy: -181.693 where: short stacking energy: -81.385 Base-Backbone interact. energy: 1.811 local terms energy: -145.930536 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -194.989050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.989050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.989050 (E_RNA) where: Base-Base interactions energy: -72.464 where: short stacking energy: -53.138 Base-Backbone interact. energy: 2.070 local terms energy: -124.595415 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: 2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -746.157751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.157751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.157751 (E_RNA) where: Base-Base interactions energy: -518.892 where: short stacking energy: -219.788 Base-Backbone interact. energy: -0.348 local terms energy: -226.918059 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -58.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -734.763514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.763514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.763514 (E_RNA) where: Base-Base interactions energy: -509.908 where: short stacking energy: -210.796 Base-Backbone interact. energy: -0.611 local terms energy: -224.244262 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -677.346151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.346151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.346151 (E_RNA) where: Base-Base interactions energy: -462.441 where: short stacking energy: -205.110 Base-Backbone interact. energy: -1.273 local terms energy: -213.632174 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -681.471628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.471628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.471628 (E_RNA) where: Base-Base interactions energy: -464.123 where: short stacking energy: -201.176 Base-Backbone interact. energy: -2.364 local terms energy: -214.984848 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -55.604 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -640.851370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.851370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.851370 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -186.751 Base-Backbone interact. energy: -1.819 local terms energy: -210.575378 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -590.035721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.035721 (E_RNA) where: Base-Base interactions energy: -393.232 where: short stacking energy: -178.991 Base-Backbone interact. energy: -0.044 local terms energy: -196.759348 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -529.141168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.141168 (E_RNA) where: Base-Base interactions energy: -347.223 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.179 local terms energy: -181.739128 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -367.033324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.033324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.033324 (E_RNA) where: Base-Base interactions energy: -220.610 where: short stacking energy: -98.004 Base-Backbone interact. energy: 0.334 local terms energy: -146.757614 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -13.528 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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -361.299344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.299344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.299344 (E_RNA) where: Base-Base interactions energy: -208.788 where: short stacking energy: -98.972 Base-Backbone interact. energy: -0.266 local terms energy: -152.245149 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -198.419962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.419962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.419962 (E_RNA) where: Base-Base interactions energy: -67.859 where: short stacking energy: -42.630 Base-Backbone interact. energy: -0.630 local terms energy: -129.931403 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -749.537571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.537571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.537571 (E_RNA) where: Base-Base interactions energy: -518.303 where: short stacking energy: -220.450 Base-Backbone interact. energy: -0.780 local terms energy: -230.455247 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -62.954 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -712.199378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.199378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.199378 (E_RNA) where: Base-Base interactions energy: -486.764 where: short stacking energy: -215.948 Base-Backbone interact. energy: -0.773 local terms energy: -224.661861 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -691.397486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.397486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.397486 (E_RNA) where: Base-Base interactions energy: -457.391 where: short stacking energy: -205.543 Base-Backbone interact. energy: 0.561 local terms energy: -234.567485 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -701.464409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.464409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.464409 (E_RNA) where: Base-Base interactions energy: -484.639 where: short stacking energy: -205.176 Base-Backbone interact. energy: 4.558 local terms energy: -221.383114 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -64.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -632.913457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.913457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.913457 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -184.097 Base-Backbone interact. energy: -0.872 local terms energy: -203.010976 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -587.171497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.171497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171497 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -179.836 Base-Backbone interact. energy: 0.886 local terms energy: -194.833964 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -48.279 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: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -529.161413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.161413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.161413 (E_RNA) where: Base-Base interactions energy: -352.485 where: short stacking energy: -167.121 Base-Backbone interact. energy: 0.806 local terms energy: -177.482332 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -41.555 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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -398.482160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.482160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.482160 (E_RNA) where: Base-Base interactions energy: -235.441 where: short stacking energy: -141.145 Base-Backbone interact. energy: 1.686 local terms energy: -164.727071 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -351.951118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.951118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.951118 (E_RNA) where: Base-Base interactions energy: -208.958 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.922 local terms energy: -142.071888 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -213.181584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.181584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.181584 (E_RNA) where: Base-Base interactions energy: -90.588 where: short stacking energy: -64.677 Base-Backbone interact. energy: -0.233 local terms energy: -122.360051 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: 0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -747.635151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.635151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.635151 (E_RNA) where: Base-Base interactions energy: -511.629 where: short stacking energy: -203.488 Base-Backbone interact. energy: -2.839 local terms energy: -233.167397 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -59.685 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -694.290849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.290849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.290849 (E_RNA) where: Base-Base interactions energy: -466.355 where: short stacking energy: -220.762 Base-Backbone interact. energy: -0.133 local terms energy: -227.802889 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -700.455297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.455297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.455297 (E_RNA) where: Base-Base interactions energy: -492.177 where: short stacking energy: -207.410 Base-Backbone interact. energy: -0.921 local terms energy: -207.357301 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -678.911034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.911034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.911034 (E_RNA) where: Base-Base interactions energy: -474.063 where: short stacking energy: -195.812 Base-Backbone interact. energy: -0.007 local terms energy: -204.841027 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -51.875 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -683.713985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.713985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.713985 (E_RNA) where: Base-Base interactions energy: -479.515 where: short stacking energy: -206.701 Base-Backbone interact. energy: 6.624 local terms energy: -210.822911 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -59.701 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -592.559532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.559532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559532 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -180.976 Base-Backbone interact. energy: -2.341 local terms energy: -187.174807 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -516.743191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.743191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.743191 (E_RNA) where: Base-Base interactions energy: -340.269 where: short stacking energy: -160.778 Base-Backbone interact. energy: -1.419 local terms energy: -175.055365 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -368.197691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.197691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.197691 (E_RNA) where: Base-Base interactions energy: -223.871 where: short stacking energy: -115.239 Base-Backbone interact. energy: -1.707 local terms energy: -142.620350 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -379.206530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.206530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.206530 (E_RNA) where: Base-Base interactions energy: -223.377 where: short stacking energy: -124.815 Base-Backbone interact. energy: 1.743 local terms energy: -157.572389 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -14.569 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -193.289405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.289405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.289405 (E_RNA) where: Base-Base interactions energy: -57.580 where: short stacking energy: -57.421 Base-Backbone interact. energy: -1.282 local terms energy: -134.426998 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -702.679305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.679305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.679305 (E_RNA) where: Base-Base interactions energy: -485.920 where: short stacking energy: -201.597 Base-Backbone interact. energy: 0.605 local terms energy: -217.363839 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -722.833272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.833272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.833272 (E_RNA) where: Base-Base interactions energy: -500.854 where: short stacking energy: -212.751 Base-Backbone interact. energy: -0.486 local terms energy: -221.493371 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -690.337817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.337817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.337817 (E_RNA) where: Base-Base interactions energy: -462.475 where: short stacking energy: -198.744 Base-Backbone interact. energy: 0.006 local terms energy: -227.868203 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -661.320553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.320553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.320553 (E_RNA) where: Base-Base interactions energy: -453.137 where: short stacking energy: -193.541 Base-Backbone interact. energy: -1.967 local terms energy: -206.216508 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -48.625 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -679.751948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.751948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.751948 (E_RNA) where: Base-Base interactions energy: -471.720 where: short stacking energy: -201.326 Base-Backbone interact. energy: -0.324 local terms energy: -207.707211 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -610.293720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.293720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.293720 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -179.939 Base-Backbone interact. energy: -0.458 local terms energy: -212.526752 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -54.830 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: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -500.190643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.190643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.190643 (E_RNA) where: Base-Base interactions energy: -329.130 where: short stacking energy: -146.734 Base-Backbone interact. energy: -0.604 local terms energy: -170.457481 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -31.927 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -378.401868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.401868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.401868 (E_RNA) where: Base-Base interactions energy: -224.448 where: short stacking energy: -100.445 Base-Backbone interact. energy: 0.121 local terms energy: -154.074616 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -397.535253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.535253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.535253 (E_RNA) where: Base-Base interactions energy: -245.363 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.554 local terms energy: -151.618000 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -13.534 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -208.598541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.598541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.598541 (E_RNA) where: Base-Base interactions energy: -84.379 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.770 local terms energy: -123.450062 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -722.893298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.893298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.893298 (E_RNA) where: Base-Base interactions energy: -496.488 where: short stacking energy: -211.225 Base-Backbone interact. energy: -0.593 local terms energy: -225.811986 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -728.826833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.826833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.826833 (E_RNA) where: Base-Base interactions energy: -513.690 where: short stacking energy: -220.014 Base-Backbone interact. energy: -1.511 local terms energy: -213.625900 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -710.235477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.235477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.235477 (E_RNA) where: Base-Base interactions energy: -478.890 where: short stacking energy: -209.952 Base-Backbone interact. energy: 0.096 local terms energy: -231.441694 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -665.830394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.830394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.830394 (E_RNA) where: Base-Base interactions energy: -469.166 where: short stacking energy: -199.963 Base-Backbone interact. energy: -1.057 local terms energy: -195.607938 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -674.994456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.994456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.994456 (E_RNA) where: Base-Base interactions energy: -467.709 where: short stacking energy: -198.519 Base-Backbone interact. energy: 2.670 local terms energy: -209.955973 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -619.371351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.371351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.371351 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -185.818 Base-Backbone interact. energy: -0.424 local terms energy: -206.184591 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -54.406 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: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -497.859170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.859170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.859170 (E_RNA) where: Base-Base interactions energy: -335.576 where: short stacking energy: -143.142 Base-Backbone interact. energy: -1.708 local terms energy: -160.575003 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -398.804342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.804342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.804342 (E_RNA) where: Base-Base interactions energy: -233.523 where: short stacking energy: -118.644 Base-Backbone interact. energy: 0.109 local terms energy: -165.390083 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -310.757769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.757769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.757769 (E_RNA) where: Base-Base interactions energy: -176.216 where: short stacking energy: -79.766 Base-Backbone interact. energy: -2.180 local terms energy: -132.362156 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -22.368 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -191.805491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.805491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.805491 (E_RNA) where: Base-Base interactions energy: -71.984 where: short stacking energy: -42.753 Base-Backbone interact. energy: -0.076 local terms energy: -119.745976 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -28.347 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: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -748.779050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.779050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.779050 (E_RNA) where: Base-Base interactions energy: -511.160 where: short stacking energy: -215.044 Base-Backbone interact. energy: -1.312 local terms energy: -236.307011 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -705.323867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.323867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.323867 (E_RNA) where: Base-Base interactions energy: -484.784 where: short stacking energy: -204.901 Base-Backbone interact. energy: 0.147 local terms energy: -220.686827 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -685.786231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.786231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.786231 (E_RNA) where: Base-Base interactions energy: -471.259 where: short stacking energy: -212.954 Base-Backbone interact. energy: -1.948 local terms energy: -212.578534 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -55.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -667.621012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.621012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.621012 (E_RNA) where: Base-Base interactions energy: -462.461 where: short stacking energy: -199.393 Base-Backbone interact. energy: -0.696 local terms energy: -204.463958 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -669.622606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.622606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.622606 (E_RNA) where: Base-Base interactions energy: -459.920 where: short stacking energy: -207.681 Base-Backbone interact. energy: -2.013 local terms energy: -207.689898 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -60.832 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -597.189896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.189896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189896 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -176.541 Base-Backbone interact. energy: -0.431 local terms energy: -205.440268 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -47.592 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: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -518.401822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.401822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.401822 (E_RNA) where: Base-Base interactions energy: -356.571 where: short stacking energy: -156.457 Base-Backbone interact. energy: -2.254 local terms energy: -159.576332 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -380.240122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.240122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.240122 (E_RNA) where: Base-Base interactions energy: -217.410 where: short stacking energy: -106.169 Base-Backbone interact. energy: 0.503 local terms energy: -163.333125 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -23.129 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: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -290.356364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.356364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.356364 (E_RNA) where: Base-Base interactions energy: -160.673 where: short stacking energy: -85.428 Base-Backbone interact. energy: -1.115 local terms energy: -128.568114 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -207.776109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.776109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.776109 (E_RNA) where: Base-Base interactions energy: -79.760 where: short stacking energy: -75.171 Base-Backbone interact. energy: 1.400 local terms energy: -129.415285 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -753.386233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.386233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.386233 (E_RNA) where: Base-Base interactions energy: -521.524 where: short stacking energy: -212.654 Base-Backbone interact. energy: -1.436 local terms energy: -230.426583 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -57.420 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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -705.990379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.990379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.990379 (E_RNA) where: Base-Base interactions energy: -484.333 where: short stacking energy: -208.054 Base-Backbone interact. energy: -0.529 local terms energy: -221.128553 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -57.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -688.666993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.666993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.666993 (E_RNA) where: Base-Base interactions energy: -475.415 where: short stacking energy: -211.875 Base-Backbone interact. energy: -0.457 local terms energy: -212.794832 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -56.180 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -671.760181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.760181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.760181 (E_RNA) where: Base-Base interactions energy: -466.324 where: short stacking energy: -202.531 Base-Backbone interact. energy: 1.200 local terms energy: -206.636299 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -666.634931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.634931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.634931 (E_RNA) where: Base-Base interactions energy: -454.411 where: short stacking energy: -190.120 Base-Backbone interact. energy: 0.733 local terms energy: -212.957428 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -599.993269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.993269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993269 (E_RNA) where: Base-Base interactions energy: -399.181 where: short stacking energy: -186.833 Base-Backbone interact. energy: 0.120 local terms energy: -200.931900 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -516.888607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.888607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888607 (E_RNA) where: Base-Base interactions energy: -335.416 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.085 local terms energy: -181.387322 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -388.532818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.532818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.532818 (E_RNA) where: Base-Base interactions energy: -231.051 where: short stacking energy: -118.130 Base-Backbone interact. energy: -1.365 local terms energy: -156.117103 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -306.345075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.345075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.345075 (E_RNA) where: Base-Base interactions energy: -162.937 where: short stacking energy: -92.880 Base-Backbone interact. energy: -1.158 local terms energy: -142.250366 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -194.195340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.195340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.195340 (E_RNA) where: Base-Base interactions energy: -66.496 where: short stacking energy: -62.604 Base-Backbone interact. energy: -0.532 local terms energy: -127.167295 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -754.939941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.939941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.939941 (E_RNA) where: Base-Base interactions energy: -527.669 where: short stacking energy: -220.247 Base-Backbone interact. energy: -0.409 local terms energy: -226.862094 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -699.568077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.568077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.568077 (E_RNA) where: Base-Base interactions energy: -476.180 where: short stacking energy: -212.830 Base-Backbone interact. energy: -0.600 local terms energy: -222.787866 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -62.102 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -696.039330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.039330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.039330 (E_RNA) where: Base-Base interactions energy: -465.459 where: short stacking energy: -192.347 Base-Backbone interact. energy: -0.250 local terms energy: -230.330235 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -59.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -653.753504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.753504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.753504 (E_RNA) where: Base-Base interactions energy: -460.594 where: short stacking energy: -179.189 Base-Backbone interact. energy: 1.156 local terms energy: -194.315241 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -44.820 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -639.349540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.349540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.349540 (E_RNA) where: Base-Base interactions energy: -429.182 where: short stacking energy: -190.741 Base-Backbone interact. energy: -0.154 local terms energy: -210.014205 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -55.941 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: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -633.056735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.056735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.056735 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -190.744 Base-Backbone interact. energy: -1.688 local terms energy: -199.593020 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -45.607 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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -508.081998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.081998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.081998 (E_RNA) where: Base-Base interactions energy: -322.723 where: short stacking energy: -160.624 Base-Backbone interact. energy: -1.421 local terms energy: -183.937756 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -43.458 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: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -413.319273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.319273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.319273 (E_RNA) where: Base-Base interactions energy: -251.431 where: short stacking energy: -133.405 Base-Backbone interact. energy: -0.309 local terms energy: -161.579226 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.109 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -293.207792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.207792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.207792 (E_RNA) where: Base-Base interactions energy: -152.033 where: short stacking energy: -87.590 Base-Backbone interact. energy: -1.542 local terms energy: -139.632832 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -196.396065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.396065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.396065 (E_RNA) where: Base-Base interactions energy: -76.516 where: short stacking energy: -58.303 Base-Backbone interact. energy: -0.916 local terms energy: -118.964895 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: 9.954 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: 159 Temperature: 0.900000 Total energy: -751.314035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.314035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.314035 (E_RNA) where: Base-Base interactions energy: -533.054 where: short stacking energy: -201.727 Base-Backbone interact. energy: -2.158 local terms energy: -216.102144 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -53.872 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -702.919384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.919384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.919384 (E_RNA) where: Base-Base interactions energy: -465.887 where: short stacking energy: -218.391 Base-Backbone interact. energy: -1.360 local terms energy: -235.672237 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -703.972911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.972911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.972911 (E_RNA) where: Base-Base interactions energy: -474.348 where: short stacking energy: -217.497 Base-Backbone interact. energy: 1.966 local terms energy: -231.590364 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -656.344253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.344253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.344253 (E_RNA) where: Base-Base interactions energy: -447.902 where: short stacking energy: -186.672 Base-Backbone interact. energy: -0.849 local terms energy: -207.592967 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -626.398399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.398399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.398399 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -197.168 Base-Backbone interact. energy: -0.504 local terms energy: -192.192173 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -610.513025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.513025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.513025 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -170.206 Base-Backbone interact. energy: 7.144 local terms energy: -195.595192 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.369 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: 159 Temperature: 1.200000 Total energy: -495.772279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.772279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.772279 (E_RNA) where: Base-Base interactions energy: -314.546 where: short stacking energy: -142.439 Base-Backbone interact. energy: -0.322 local terms energy: -180.904499 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -33.762 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -433.710043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.710043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.710043 (E_RNA) where: Base-Base interactions energy: -263.613 where: short stacking energy: -139.118 Base-Backbone interact. energy: 0.153 local terms energy: -170.250038 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -285.656469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.656469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.656469 (E_RNA) where: Base-Base interactions energy: -151.675 where: short stacking energy: -89.244 Base-Backbone interact. energy: -0.494 local terms energy: -133.487941 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -203.166152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.166152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.166152 (E_RNA) where: Base-Base interactions energy: -71.720 where: short stacking energy: -65.771 Base-Backbone interact. energy: -0.714 local terms energy: -130.732206 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -757.268750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.268750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.268750 (E_RNA) where: Base-Base interactions energy: -536.061 where: short stacking energy: -207.437 Base-Backbone interact. energy: -0.843 local terms energy: -220.365145 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -58.861 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -700.847461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.847461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.847461 (E_RNA) where: Base-Base interactions energy: -470.790 where: short stacking energy: -204.671 Base-Backbone interact. energy: 2.841 local terms energy: -232.898458 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -692.745095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.745095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.745095 (E_RNA) where: Base-Base interactions energy: -476.184 where: short stacking energy: -209.956 Base-Backbone interact. energy: -2.146 local terms energy: -214.415712 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -62.343 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: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -653.289682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.289682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.289682 (E_RNA) where: Base-Base interactions energy: -444.691 where: short stacking energy: -202.778 Base-Backbone interact. energy: -0.298 local terms energy: -208.300534 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -635.776762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.776762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.776762 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -199.934 Base-Backbone interact. energy: -0.497 local terms energy: -202.403321 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -589.876711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.876711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876711 (E_RNA) where: Base-Base interactions energy: -378.317 where: short stacking energy: -169.896 Base-Backbone interact. energy: -2.309 local terms energy: -209.250609 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -463.612801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.612801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.612801 (E_RNA) where: Base-Base interactions energy: -307.970 where: short stacking energy: -140.107 Base-Backbone interact. energy: -1.813 local terms energy: -153.829344 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -24.376 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: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -390.167206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.167206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.167206 (E_RNA) where: Base-Base interactions energy: -247.781 where: short stacking energy: -138.992 Base-Backbone interact. energy: 8.817 local terms energy: -151.203622 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -205.655323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.655323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.655323 (E_RNA) where: Base-Base interactions energy: -77.006 where: short stacking energy: -72.870 Base-Backbone interact. energy: 1.747 local terms energy: -130.396641 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -299.471657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.471657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.471657 (E_RNA) where: Base-Base interactions energy: -153.242 where: short stacking energy: -81.493 Base-Backbone interact. energy: -0.569 local terms energy: -145.661076 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -14.064 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -743.792266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.792266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.792266 (E_RNA) where: Base-Base interactions energy: -525.614 where: short stacking energy: -214.916 Base-Backbone interact. energy: -1.403 local terms energy: -216.774619 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -57.093 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: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -713.980237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.980237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.980237 (E_RNA) where: Base-Base interactions energy: -484.239 where: short stacking energy: -206.803 Base-Backbone interact. energy: -0.916 local terms energy: -228.825408 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -684.136419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.136419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.136419 (E_RNA) where: Base-Base interactions energy: -479.215 where: short stacking energy: -195.377 Base-Backbone interact. energy: -1.660 local terms energy: -203.261338 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -654.563846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.563846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.563846 (E_RNA) where: Base-Base interactions energy: -455.131 where: short stacking energy: -204.206 Base-Backbone interact. energy: -0.292 local terms energy: -199.141071 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -640.095965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.095965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.095965 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -196.001 Base-Backbone interact. energy: -1.278 local terms energy: -198.769338 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -585.455626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.455626 (E_RNA) where: Base-Base interactions energy: -393.168 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.270 local terms energy: -192.017851 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -43.468 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -514.659477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.659477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.659477 (E_RNA) where: Base-Base interactions energy: -336.862 where: short stacking energy: -142.615 Base-Backbone interact. energy: -0.701 local terms energy: -177.096732 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -402.800818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.800818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.800818 (E_RNA) where: Base-Base interactions energy: -248.882 where: short stacking energy: -119.403 Base-Backbone interact. energy: -1.545 local terms energy: -152.373923 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -220.641964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.641964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.641964 (E_RNA) where: Base-Base interactions energy: -89.197 where: short stacking energy: -79.741 Base-Backbone interact. energy: -0.491 local terms energy: -130.953411 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -289.023543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.023543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.023543 (E_RNA) where: Base-Base interactions energy: -154.193 where: short stacking energy: -75.532 Base-Backbone interact. energy: -0.659 local terms energy: -134.171487 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -1.260 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: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -743.459032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.459032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.459032 (E_RNA) where: Base-Base interactions energy: -485.135 where: short stacking energy: -223.448 Base-Backbone interact. energy: -0.031 local terms energy: -258.292460 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -728.070386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.070386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.070386 (E_RNA) where: Base-Base interactions energy: -509.403 where: short stacking energy: -197.052 Base-Backbone interact. energy: 0.345 local terms energy: -219.012771 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -700.411211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.411211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.411211 (E_RNA) where: Base-Base interactions energy: -477.676 where: short stacking energy: -192.966 Base-Backbone interact. energy: -1.576 local terms energy: -221.159520 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -620.576635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.576635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.576635 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -189.089 Base-Backbone interact. energy: -0.448 local terms energy: -197.666823 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -55.277 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: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -646.538251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.538251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.538251 (E_RNA) where: Base-Base interactions energy: -449.279 where: short stacking energy: -202.710 Base-Backbone interact. energy: -0.212 local terms energy: -197.047148 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -615.225435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.225435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.225435 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -193.054 Base-Backbone interact. energy: -0.704 local terms energy: -206.071251 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -522.578931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.578931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.578931 (E_RNA) where: Base-Base interactions energy: -328.020 where: short stacking energy: -161.493 Base-Backbone interact. energy: 1.866 local terms energy: -196.425199 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -428.787756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.787756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.787756 (E_RNA) where: Base-Base interactions energy: -271.807 where: short stacking energy: -128.067 Base-Backbone interact. energy: -0.726 local terms energy: -156.254679 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -302.114514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.114514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.114514 (E_RNA) where: Base-Base interactions energy: -161.260 where: short stacking energy: -97.016 Base-Backbone interact. energy: 0.370 local terms energy: -141.224718 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -188.972475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.972475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.972475 (E_RNA) where: Base-Base interactions energy: -69.281 where: short stacking energy: -57.560 Base-Backbone interact. energy: -1.305 local terms energy: -118.386550 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -719.514674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.514674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.514674 (E_RNA) where: Base-Base interactions energy: -485.157 where: short stacking energy: -215.918 Base-Backbone interact. energy: -1.785 local terms energy: -232.573174 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -60.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -702.094426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.094426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.094426 (E_RNA) where: Base-Base interactions energy: -479.490 where: short stacking energy: -205.952 Base-Backbone interact. energy: -0.304 local terms energy: -222.301071 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -56.140 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: 163 Temperature: 1.000000 Total energy: -717.091815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.091815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.091815 (E_RNA) where: Base-Base interactions energy: -507.319 where: short stacking energy: -189.940 Base-Backbone interact. energy: -1.575 local terms energy: -208.198658 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -61.604 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -634.285989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.285989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.285989 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -177.659 Base-Backbone interact. energy: -0.040 local terms energy: -221.731621 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -602.898770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.898770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.898770 (E_RNA) where: Base-Base interactions energy: -396.245 where: short stacking energy: -186.036 Base-Backbone interact. energy: -0.267 local terms energy: -206.386947 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -613.548095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.548095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.548095 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -196.941 Base-Backbone interact. energy: 1.143 local terms energy: -189.549658 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -515.744873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.744873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.744873 (E_RNA) where: Base-Base interactions energy: -338.932 where: short stacking energy: -150.990 Base-Backbone interact. energy: 0.531 local terms energy: -177.343192 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -424.730180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.730180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.730180 (E_RNA) where: Base-Base interactions energy: -257.489 where: short stacking energy: -128.283 Base-Backbone interact. energy: -1.816 local terms energy: -165.425541 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -310.183940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.183940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.183940 (E_RNA) where: Base-Base interactions energy: -161.548 where: short stacking energy: -88.264 Base-Backbone interact. energy: -1.230 local terms energy: -147.406341 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -202.326185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.326185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.326185 (E_RNA) where: Base-Base interactions energy: -77.756 where: short stacking energy: -77.440 Base-Backbone interact. energy: 3.075 local terms energy: -127.645456 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -725.931228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.931228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.931228 (E_RNA) where: Base-Base interactions energy: -490.828 where: short stacking energy: -217.432 Base-Backbone interact. energy: -2.105 local terms energy: -232.997549 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -58.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -702.401462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.401462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.401462 (E_RNA) where: Base-Base interactions energy: -476.589 where: short stacking energy: -202.851 Base-Backbone interact. energy: -0.483 local terms energy: -225.329623 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -730.756436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.756436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.756436 (E_RNA) where: Base-Base interactions energy: -526.383 where: short stacking energy: -208.393 Base-Backbone interact. energy: -1.384 local terms energy: -202.988954 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -674.617163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.617163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.617163 (E_RNA) where: Base-Base interactions energy: -460.611 where: short stacking energy: -212.326 Base-Backbone interact. energy: -0.401 local terms energy: -213.604612 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -562.790278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.790278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.790278 (E_RNA) where: Base-Base interactions energy: -370.035 where: short stacking energy: -172.246 Base-Backbone interact. energy: 1.031 local terms energy: -193.786090 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -43.307 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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -578.098166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.098166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.098166 (E_RNA) where: Base-Base interactions energy: -371.827 where: short stacking energy: -171.255 Base-Backbone interact. energy: -1.597 local terms energy: -204.674157 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.305 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -547.811286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.811286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.811286 (E_RNA) where: Base-Base interactions energy: -359.599 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.680 local terms energy: -187.532286 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -33.618 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -423.006787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.006787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.006787 (E_RNA) where: Base-Base interactions energy: -273.480 where: short stacking energy: -128.767 Base-Backbone interact. energy: 5.403 local terms energy: -154.929507 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -314.423605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.423605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.423605 (E_RNA) where: Base-Base interactions energy: -165.557 where: short stacking energy: -99.822 Base-Backbone interact. energy: 1.313 local terms energy: -150.179825 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -181.374213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.374213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.374213 (E_RNA) where: Base-Base interactions energy: -77.456 where: short stacking energy: -64.655 Base-Backbone interact. energy: -0.034 local terms energy: -103.883428 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -740.681794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.681794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.681794 (E_RNA) where: Base-Base interactions energy: -501.640 where: short stacking energy: -222.423 Base-Backbone interact. energy: -0.624 local terms energy: -238.418530 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -61.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -746.243297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.243297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.243297 (E_RNA) where: Base-Base interactions energy: -527.959 where: short stacking energy: -210.488 Base-Backbone interact. energy: -0.130 local terms energy: -218.154360 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -697.207274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.207274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.207274 (E_RNA) where: Base-Base interactions energy: -469.866 where: short stacking energy: -192.398 Base-Backbone interact. energy: -0.564 local terms energy: -226.776710 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -55.814 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -672.367071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.367071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.367071 (E_RNA) where: Base-Base interactions energy: -448.485 where: short stacking energy: -204.419 Base-Backbone interact. energy: -3.574 local terms energy: -220.308208 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -62.726 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -573.208936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208936 (E_RNA) where: Base-Base interactions energy: -380.077 where: short stacking energy: -174.260 Base-Backbone interact. energy: -1.548 local terms energy: -191.583822 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -574.238912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.238912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.238912 (E_RNA) where: Base-Base interactions energy: -378.588 where: short stacking energy: -170.618 Base-Backbone interact. energy: -1.918 local terms energy: -193.732559 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -544.283423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.283423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.283423 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.877 local terms energy: -179.448352 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -40.809 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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -420.739931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.739931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.739931 (E_RNA) where: Base-Base interactions energy: -272.185 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.765 local terms energy: -147.790525 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -338.419240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.419240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.419240 (E_RNA) where: Base-Base interactions energy: -189.146 where: short stacking energy: -102.110 Base-Backbone interact. energy: -0.808 local terms energy: -148.464873 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -205.694178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.694178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.694178 (E_RNA) where: Base-Base interactions energy: -84.997 where: short stacking energy: -79.797 Base-Backbone interact. energy: -2.157 local terms energy: -118.540416 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -16.102 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -759.730434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.730434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.730434 (E_RNA) where: Base-Base interactions energy: -529.350 where: short stacking energy: -218.921 Base-Backbone interact. energy: 0.723 local terms energy: -231.103458 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -719.687547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.687547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.687547 (E_RNA) where: Base-Base interactions energy: -487.213 where: short stacking energy: -204.554 Base-Backbone interact. energy: -0.611 local terms energy: -231.863269 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -58.976 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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -695.068469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.068469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.068469 (E_RNA) where: Base-Base interactions energy: -473.256 where: short stacking energy: -212.133 Base-Backbone interact. energy: -1.321 local terms energy: -220.491213 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -57.492 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -675.042439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.042439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.042439 (E_RNA) where: Base-Base interactions energy: -464.502 where: short stacking energy: -197.417 Base-Backbone interact. energy: 0.701 local terms energy: -211.241866 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -624.404686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.404686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.404686 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -189.647 Base-Backbone interact. energy: 5.498 local terms energy: -220.211241 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -558.116830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.116830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.116830 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.992 local terms energy: -184.432589 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -535.400364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.400364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.400364 (E_RNA) where: Base-Base interactions energy: -339.147 where: short stacking energy: -151.784 Base-Backbone interact. energy: -1.366 local terms energy: -194.887066 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -400.007210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.007210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.007210 (E_RNA) where: Base-Base interactions energy: -236.784 where: short stacking energy: -113.385 Base-Backbone interact. energy: -1.357 local terms energy: -161.866076 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -332.874267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.874267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.874267 (E_RNA) where: Base-Base interactions energy: -190.503 where: short stacking energy: -103.413 Base-Backbone interact. energy: 0.743 local terms energy: -143.114717 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -209.425199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.425199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.425199 (E_RNA) where: Base-Base interactions energy: -69.042 where: short stacking energy: -56.847 Base-Backbone interact. energy: -0.625 local terms energy: -139.758671 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -29.075 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -760.696525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.696525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.696525 (E_RNA) where: Base-Base interactions energy: -520.005 where: short stacking energy: -220.560 Base-Backbone interact. energy: -0.470 local terms energy: -240.220910 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -714.937176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.937176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.937176 (E_RNA) where: Base-Base interactions energy: -492.559 where: short stacking energy: -215.891 Base-Backbone interact. energy: -1.137 local terms energy: -221.240483 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -60.958 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -675.207344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.207344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.207344 (E_RNA) where: Base-Base interactions energy: -453.750 where: short stacking energy: -211.256 Base-Backbone interact. energy: -0.312 local terms energy: -221.145580 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -65.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -668.273966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.273966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.273966 (E_RNA) where: Base-Base interactions energy: -454.558 where: short stacking energy: -187.423 Base-Backbone interact. energy: -0.271 local terms energy: -213.444696 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -54.945 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -641.535484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.535484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.535484 (E_RNA) where: Base-Base interactions energy: -428.393 where: short stacking energy: -187.005 Base-Backbone interact. energy: -0.324 local terms energy: -212.818549 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -54.454 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -534.002398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.002398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.002398 (E_RNA) where: Base-Base interactions energy: -359.827 where: short stacking energy: -152.346 Base-Backbone interact. energy: -1.258 local terms energy: -172.916742 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -29.491 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -525.312435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.312435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.312435 (E_RNA) where: Base-Base interactions energy: -357.803 where: short stacking energy: -164.054 Base-Backbone interact. energy: -1.120 local terms energy: -166.389263 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -34.632 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -366.484667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.484667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.484667 (E_RNA) where: Base-Base interactions energy: -222.800 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.661 local terms energy: -143.023860 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -329.822689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.822689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.822689 (E_RNA) where: Base-Base interactions energy: -184.510 where: short stacking energy: -97.100 Base-Backbone interact. energy: -1.250 local terms energy: -144.062421 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -197.251791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.251791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.251791 (E_RNA) where: Base-Base interactions energy: -66.175 where: short stacking energy: -63.981 Base-Backbone interact. energy: -0.803 local terms energy: -130.272892 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -740.225400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.225400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.225400 (E_RNA) where: Base-Base interactions energy: -529.093 where: short stacking energy: -217.396 Base-Backbone interact. energy: 0.344 local terms energy: -211.476726 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -59.014 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: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -695.648136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.648136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.648136 (E_RNA) where: Base-Base interactions energy: -467.574 where: short stacking energy: -202.671 Base-Backbone interact. energy: -0.674 local terms energy: -227.400103 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -59.776 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -694.514744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.514744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.514744 (E_RNA) where: Base-Base interactions energy: -471.652 where: short stacking energy: -201.274 Base-Backbone interact. energy: -0.193 local terms energy: -222.668900 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -57.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -654.261112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.261112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.261112 (E_RNA) where: Base-Base interactions energy: -443.442 where: short stacking energy: -194.794 Base-Backbone interact. energy: -0.985 local terms energy: -209.833905 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -643.297534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.297534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.297534 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -206.943 Base-Backbone interact. energy: -1.095 local terms energy: -207.554262 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -545.266670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.266670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.266670 (E_RNA) where: Base-Base interactions energy: -353.246 where: short stacking energy: -178.938 Base-Backbone interact. energy: 0.495 local terms energy: -192.515104 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -373.550822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.550822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.550822 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.245 local terms energy: -158.808572 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -459.371964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.371964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.371964 (E_RNA) where: Base-Base interactions energy: -301.584 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.518 local terms energy: -157.269539 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -22.475 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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -335.472916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.472916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.472916 (E_RNA) where: Base-Base interactions energy: -190.202 where: short stacking energy: -105.728 Base-Backbone interact. energy: -1.656 local terms energy: -143.615741 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -202.261841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.261841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.261841 (E_RNA) where: Base-Base interactions energy: -84.402 where: short stacking energy: -70.649 Base-Backbone interact. energy: -0.469 local terms energy: -117.390707 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -746.881536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.881536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.881536 (E_RNA) where: Base-Base interactions energy: -524.030 where: short stacking energy: -215.425 Base-Backbone interact. energy: -0.636 local terms energy: -222.214688 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -58.523 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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -704.340620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.340620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.340620 (E_RNA) where: Base-Base interactions energy: -472.973 where: short stacking energy: -206.440 Base-Backbone interact. energy: -2.129 local terms energy: -229.238371 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -698.276975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.276975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.276975 (E_RNA) where: Base-Base interactions energy: -469.058 where: short stacking energy: -205.739 Base-Backbone interact. energy: -0.137 local terms energy: -229.081754 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -60.728 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -653.318998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.318998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.318998 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -200.337 Base-Backbone interact. energy: -1.108 local terms energy: -219.891173 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -52.355 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -650.302047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.302047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.302047 (E_RNA) where: Base-Base interactions energy: -449.764 where: short stacking energy: -191.263 Base-Backbone interact. energy: 0.639 local terms energy: -201.176289 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -51.994 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -561.421900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.421900 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.566 local terms energy: -181.533698 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -401.607400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.607400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.607400 (E_RNA) where: Base-Base interactions energy: -241.870 where: short stacking energy: -117.427 Base-Backbone interact. energy: 0.314 local terms energy: -160.050763 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -497.051656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051656 (E_RNA) where: Base-Base interactions energy: -330.103 where: short stacking energy: -143.707 Base-Backbone interact. energy: 5.551 local terms energy: -172.499015 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -364.728841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.728841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.728841 (E_RNA) where: Base-Base interactions energy: -217.717 where: short stacking energy: -115.836 Base-Backbone interact. energy: 1.423 local terms energy: -148.434352 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -203.813280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.813280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.813280 (E_RNA) where: Base-Base interactions energy: -64.230 where: short stacking energy: -55.458 Base-Backbone interact. energy: -0.020 local terms energy: -139.563984 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -728.416660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.416660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.416660 (E_RNA) where: Base-Base interactions energy: -502.525 where: short stacking energy: -204.409 Base-Backbone interact. energy: -1.582 local terms energy: -224.309201 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -51.772 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -711.444425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.444425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.444425 (E_RNA) where: Base-Base interactions energy: -485.597 where: short stacking energy: -214.268 Base-Backbone interact. energy: -1.790 local terms energy: -224.057889 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -700.139215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.139215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.139215 (E_RNA) where: Base-Base interactions energy: -474.830 where: short stacking energy: -204.632 Base-Backbone interact. energy: -0.626 local terms energy: -224.682805 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -644.975996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.975996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.975996 (E_RNA) where: Base-Base interactions energy: -431.509 where: short stacking energy: -201.167 Base-Backbone interact. energy: -0.467 local terms energy: -212.999358 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -652.645939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.645939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.645939 (E_RNA) where: Base-Base interactions energy: -444.323 where: short stacking energy: -181.269 Base-Backbone interact. energy: -0.847 local terms energy: -207.475671 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -59.301 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -563.811042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.811042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.811042 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -182.157 Base-Backbone interact. energy: -1.921 local terms energy: -184.374211 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -490.874006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.874006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.874006 (E_RNA) where: Base-Base interactions energy: -315.919 where: short stacking energy: -125.532 Base-Backbone interact. energy: 0.181 local terms energy: -175.136244 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -25.833 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: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -363.283709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.283709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.283709 (E_RNA) where: Base-Base interactions energy: -215.163 where: short stacking energy: -104.898 Base-Backbone interact. energy: 1.231 local terms energy: -149.351802 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -360.376615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.376615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.376615 (E_RNA) where: Base-Base interactions energy: -202.250 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.973 local terms energy: -157.153572 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -213.181202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.181202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.181202 (E_RNA) where: Base-Base interactions energy: -95.582 where: short stacking energy: -75.836 Base-Backbone interact. energy: -0.769 local terms energy: -116.829888 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -753.015981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.015981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.015981 (E_RNA) where: Base-Base interactions energy: -535.565 where: short stacking energy: -221.973 Base-Backbone interact. energy: -2.347 local terms energy: -215.104657 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -69.428 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: 171 Temperature: 0.950000 Total energy: -703.283058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.283058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.283058 (E_RNA) where: Base-Base interactions energy: -482.414 where: short stacking energy: -214.966 Base-Backbone interact. energy: 3.090 local terms energy: -223.958892 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -705.049445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.049445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.049445 (E_RNA) where: Base-Base interactions energy: -487.053 where: short stacking energy: -204.164 Base-Backbone interact. energy: 4.265 local terms energy: -222.261682 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -668.214002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.214002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.214002 (E_RNA) where: Base-Base interactions energy: -445.578 where: short stacking energy: -197.179 Base-Backbone interact. energy: -0.825 local terms energy: -221.811794 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -57.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -643.867058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.867058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.867058 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -195.600 Base-Backbone interact. energy: -1.412 local terms energy: -202.810173 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -51.593 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: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -552.609320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.609320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.609320 (E_RNA) where: Base-Base interactions energy: -373.780 where: short stacking energy: -179.361 Base-Backbone interact. energy: -1.390 local terms energy: -177.439601 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -507.923006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.923006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.923006 (E_RNA) where: Base-Base interactions energy: -338.793 where: short stacking energy: -155.619 Base-Backbone interact. energy: 2.074 local terms energy: -171.204330 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -25.036 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -369.095928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.095928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.095928 (E_RNA) where: Base-Base interactions energy: -207.379 where: short stacking energy: -104.196 Base-Backbone interact. energy: -1.674 local terms energy: -160.042846 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -30.578 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: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -329.050982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.050982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.050982 (E_RNA) where: Base-Base interactions energy: -179.605 where: short stacking energy: -95.271 Base-Backbone interact. energy: -0.461 local terms energy: -148.985528 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -206.361860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.361860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.361860 (E_RNA) where: Base-Base interactions energy: -66.706 where: short stacking energy: -63.998 Base-Backbone interact. energy: -0.377 local terms energy: -139.278446 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -753.377119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.377119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.377119 (E_RNA) where: Base-Base interactions energy: -531.115 where: short stacking energy: -218.837 Base-Backbone interact. energy: -0.624 local terms energy: -221.638811 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -704.496873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.496873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.496873 (E_RNA) where: Base-Base interactions energy: -481.281 where: short stacking energy: -219.119 Base-Backbone interact. energy: -0.387 local terms energy: -222.829624 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -718.215646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.215646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.215646 (E_RNA) where: Base-Base interactions energy: -492.325 where: short stacking energy: -229.886 Base-Backbone interact. energy: -2.199 local terms energy: -223.691710 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -680.596102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.596102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.596102 (E_RNA) where: Base-Base interactions energy: -466.256 where: short stacking energy: -202.238 Base-Backbone interact. energy: -0.629 local terms energy: -213.711303 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -581.799837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.799837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.799837 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.946 local terms energy: -196.096506 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -586.832004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832004 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -175.556 Base-Backbone interact. energy: -1.058 local terms energy: -189.783438 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.183 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -511.101682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.101682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.101682 (E_RNA) where: Base-Base interactions energy: -331.201 where: short stacking energy: -147.263 Base-Backbone interact. energy: 1.376 local terms energy: -181.276832 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -408.035369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.035369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.035369 (E_RNA) where: Base-Base interactions energy: -241.365 where: short stacking energy: -134.743 Base-Backbone interact. energy: 0.054 local terms energy: -166.724096 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -25.501 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: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -338.446995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.446995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.446995 (E_RNA) where: Base-Base interactions energy: -199.726 where: short stacking energy: -109.026 Base-Backbone interact. energy: -1.053 local terms energy: -137.668335 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -14.681 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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -204.063203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.063203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.063203 (E_RNA) where: Base-Base interactions energy: -81.427 where: short stacking energy: -61.555 Base-Backbone interact. energy: 5.250 local terms energy: -127.885463 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -746.033917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.033917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.033917 (E_RNA) where: Base-Base interactions energy: -512.491 where: short stacking energy: -212.576 Base-Backbone interact. energy: -1.810 local terms energy: -231.732947 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -65.062 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: 173 Temperature: 0.950000 Total energy: -720.141368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.141368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.141368 (E_RNA) where: Base-Base interactions energy: -491.408 where: short stacking energy: -206.370 Base-Backbone interact. energy: -1.542 local terms energy: -227.190955 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -713.643797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.643797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.643797 (E_RNA) where: Base-Base interactions energy: -480.842 where: short stacking energy: -218.407 Base-Backbone interact. energy: 2.267 local terms energy: -235.068801 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -61.555 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -677.958609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.958609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.958609 (E_RNA) where: Base-Base interactions energy: -467.632 where: short stacking energy: -193.046 Base-Backbone interact. energy: 2.839 local terms energy: -213.166164 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -48.746 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -586.182347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.182347 (E_RNA) where: Base-Base interactions energy: -390.068 where: short stacking energy: -184.999 Base-Backbone interact. energy: 0.457 local terms energy: -196.571192 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -595.424982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424982 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.497 local terms energy: -202.338847 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -505.994140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.994140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.994140 (E_RNA) where: Base-Base interactions energy: -323.779 where: short stacking energy: -144.539 Base-Backbone interact. energy: 1.790 local terms energy: -184.005440 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -24.599 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -430.228412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.228412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.228412 (E_RNA) where: Base-Base interactions energy: -272.658 where: short stacking energy: -123.791 Base-Backbone interact. energy: 0.300 local terms energy: -157.870319 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -23.065 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: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -387.581951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.581951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.581951 (E_RNA) where: Base-Base interactions energy: -227.111 where: short stacking energy: -123.864 Base-Backbone interact. energy: -0.437 local terms energy: -160.033986 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -219.078637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.078637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.078637 (E_RNA) where: Base-Base interactions energy: -89.924 where: short stacking energy: -64.452 Base-Backbone interact. energy: -1.345 local terms energy: -127.810006 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: 7.440 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -757.384466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.384466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.384466 (E_RNA) where: Base-Base interactions energy: -539.883 where: short stacking energy: -205.439 Base-Backbone interact. energy: -1.217 local terms energy: -216.284670 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -64.672 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -736.341732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.341732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.341732 (E_RNA) where: Base-Base interactions energy: -506.323 where: short stacking energy: -222.347 Base-Backbone interact. energy: 0.544 local terms energy: -230.562339 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -59.668 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: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -716.479472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.479472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.479472 (E_RNA) where: Base-Base interactions energy: -497.605 where: short stacking energy: -205.814 Base-Backbone interact. energy: -0.443 local terms energy: -218.431542 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -679.786101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.786101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.786101 (E_RNA) where: Base-Base interactions energy: -457.472 where: short stacking energy: -195.110 Base-Backbone interact. energy: -0.649 local terms energy: -221.665306 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -572.928632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.928632 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -181.570 Base-Backbone interact. energy: -1.113 local terms energy: -197.788796 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -608.939583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.939583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.939583 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -188.514 Base-Backbone interact. energy: -0.918 local terms energy: -194.763869 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -546.486793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.486793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.486793 (E_RNA) where: Base-Base interactions energy: -380.169 where: short stacking energy: -162.013 Base-Backbone interact. energy: -3.460 local terms energy: -162.858083 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -42.682 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -421.007457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.007457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.007457 (E_RNA) where: Base-Base interactions energy: -270.403 where: short stacking energy: -139.754 Base-Backbone interact. energy: -1.418 local terms energy: -149.186537 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -352.312160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.312160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.312160 (E_RNA) where: Base-Base interactions energy: -198.016 where: short stacking energy: -96.745 Base-Backbone interact. energy: -1.387 local terms energy: -152.909113 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -223.220030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.220030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.220030 (E_RNA) where: Base-Base interactions energy: -110.001 where: short stacking energy: -59.668 Base-Backbone interact. energy: -0.767 local terms energy: -112.451877 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -1.126 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: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -746.069553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.069553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.069553 (E_RNA) where: Base-Base interactions energy: -514.819 where: short stacking energy: -221.126 Base-Backbone interact. energy: -1.282 local terms energy: -229.968128 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -62.827 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -712.420505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.420505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.420505 (E_RNA) where: Base-Base interactions energy: -482.268 where: short stacking energy: -214.337 Base-Backbone interact. energy: -0.678 local terms energy: -229.474980 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -61.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -728.458909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.458909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.458909 (E_RNA) where: Base-Base interactions energy: -510.766 where: short stacking energy: -216.316 Base-Backbone interact. energy: 1.456 local terms energy: -219.149316 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -675.651223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.651223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.651223 (E_RNA) where: Base-Base interactions energy: -465.876 where: short stacking energy: -198.179 Base-Backbone interact. energy: -1.239 local terms energy: -208.535466 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -52.674 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -574.547005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.547005 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -181.202 Base-Backbone interact. energy: -0.606 local terms energy: -192.254009 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -43.763 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: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -601.024960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.024960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.024960 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -167.046 Base-Backbone interact. energy: -1.125 local terms energy: -205.102629 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -540.057621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.057621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.057621 (E_RNA) where: Base-Base interactions energy: -358.560 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.855 local terms energy: -180.642792 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -37.747 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -461.256335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.256335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.256335 (E_RNA) where: Base-Base interactions energy: -297.474 where: short stacking energy: -145.775 Base-Backbone interact. energy: 1.383 local terms energy: -165.165160 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -26.368 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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -411.475599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.475599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.475599 (E_RNA) where: Base-Base interactions energy: -237.035 where: short stacking energy: -110.261 Base-Backbone interact. energy: 1.161 local terms energy: -175.601214 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -203.808531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.808531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.808531 (E_RNA) where: Base-Base interactions energy: -74.078 where: short stacking energy: -71.561 Base-Backbone interact. energy: -0.067 local terms energy: -129.663412 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -749.796503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.796503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.796503 (E_RNA) where: Base-Base interactions energy: -520.607 where: short stacking energy: -210.007 Base-Backbone interact. energy: 0.215 local terms energy: -229.403850 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -54.750 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -727.433908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.433908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.433908 (E_RNA) where: Base-Base interactions energy: -496.591 where: short stacking energy: -224.432 Base-Backbone interact. energy: -0.841 local terms energy: -230.001918 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -720.247570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.247570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.247570 (E_RNA) where: Base-Base interactions energy: -500.661 where: short stacking energy: -216.741 Base-Backbone interact. energy: -1.812 local terms energy: -217.775386 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -57.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -670.786501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.786501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.786501 (E_RNA) where: Base-Base interactions energy: -458.689 where: short stacking energy: -196.639 Base-Backbone interact. energy: -2.570 local terms energy: -209.527108 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -51.520 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: 176 Temperature: 1.100000 Total energy: -614.421617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.421617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.421617 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -185.657 Base-Backbone interact. energy: 0.504 local terms energy: -198.808610 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -555.230546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.230546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.230546 (E_RNA) where: Base-Base interactions energy: -366.095 where: short stacking energy: -174.341 Base-Backbone interact. energy: -0.545 local terms energy: -188.590336 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -39.650 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: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -580.603015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.603015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603015 (E_RNA) where: Base-Base interactions energy: -385.260 where: short stacking energy: -178.593 Base-Backbone interact. energy: -1.038 local terms energy: -194.305062 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -40.450 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: 176 Temperature: 1.250000 Total energy: -456.272523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.272523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.272523 (E_RNA) where: Base-Base interactions energy: -294.168 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.036 local terms energy: -162.068535 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -391.887788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.887788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.887788 (E_RNA) where: Base-Base interactions energy: -243.337 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.827 local terms energy: -147.724531 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -199.062612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.062612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.062612 (E_RNA) where: Base-Base interactions energy: -80.805 where: short stacking energy: -65.581 Base-Backbone interact. energy: 0.837 local terms energy: -119.094574 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -747.620269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.620269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.620269 (E_RNA) where: Base-Base interactions energy: -536.176 where: short stacking energy: -212.876 Base-Backbone interact. energy: 0.147 local terms energy: -211.591433 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -731.101264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.101264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.101264 (E_RNA) where: Base-Base interactions energy: -491.419 where: short stacking energy: -218.481 Base-Backbone interact. energy: -1.715 local terms energy: -237.966980 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -67.136 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: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -720.901090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.901090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.901090 (E_RNA) where: Base-Base interactions energy: -508.642 where: short stacking energy: -206.782 Base-Backbone interact. energy: -0.503 local terms energy: -211.755653 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -57.248 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -625.104623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.104623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.104623 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -190.342 Base-Backbone interact. energy: -0.637 local terms energy: -216.600867 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -640.163558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.163558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.163558 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -195.635 Base-Backbone interact. energy: -0.125 local terms energy: -206.780477 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -50.759 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -554.952653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.952653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.952653 (E_RNA) where: Base-Base interactions energy: -354.503 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.391 local terms energy: -200.059550 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -43.003 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: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -590.748316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748316 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -192.869 Base-Backbone interact. energy: 3.364 local terms energy: -187.935385 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -405.847908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.847908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.847908 (E_RNA) where: Base-Base interactions energy: -240.700 where: short stacking energy: -123.038 Base-Backbone interact. energy: 0.469 local terms energy: -165.617617 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -384.068189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.068189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.068189 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -119.463 Base-Backbone interact. energy: -1.021 local terms energy: -155.315215 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -19.665 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -212.394329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.394329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.394329 (E_RNA) where: Base-Base interactions energy: -80.238 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.222 local terms energy: -131.933997 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -736.197178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.197178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.197178 (E_RNA) where: Base-Base interactions energy: -500.819 where: short stacking energy: -228.603 Base-Backbone interact. energy: -0.239 local terms energy: -235.139690 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -71.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -736.251716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.251716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.251716 (E_RNA) where: Base-Base interactions energy: -519.997 where: short stacking energy: -215.666 Base-Backbone interact. energy: -1.180 local terms energy: -215.074449 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -54.807 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -665.568453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.568453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.568453 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -220.407 Base-Backbone interact. energy: -0.409 local terms energy: -222.369807 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -61.487 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -714.989406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.989406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.989406 (E_RNA) where: Base-Base interactions energy: -487.689 where: short stacking energy: -206.111 Base-Backbone interact. energy: -0.327 local terms energy: -226.972639 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -636.451009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.451009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.451009 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -182.764 Base-Backbone interact. energy: -0.811 local terms energy: -198.278372 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -558.952464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.952464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.952464 (E_RNA) where: Base-Base interactions energy: -378.588 where: short stacking energy: -175.921 Base-Backbone interact. energy: -0.235 local terms energy: -180.129727 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -575.811172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.811172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811172 (E_RNA) where: Base-Base interactions energy: -396.500 where: short stacking energy: -185.789 Base-Backbone interact. energy: -0.911 local terms energy: -178.400066 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -52.713 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -414.459988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.459988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.459988 (E_RNA) where: Base-Base interactions energy: -248.660 where: short stacking energy: -143.367 Base-Backbone interact. energy: 1.058 local terms energy: -166.857874 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -360.922489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.922489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.922489 (E_RNA) where: Base-Base interactions energy: -228.210 where: short stacking energy: -110.765 Base-Backbone interact. energy: 4.513 local terms energy: -137.225074 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -201.043879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.043879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.043879 (E_RNA) where: Base-Base interactions energy: -80.297 where: short stacking energy: -70.273 Base-Backbone interact. energy: 1.226 local terms energy: -121.973383 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: 2.427 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: 179 Temperature: 0.900000 Total energy: -747.745215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.745215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.745215 (E_RNA) where: Base-Base interactions energy: -512.510 where: short stacking energy: -234.083 Base-Backbone interact. energy: -0.345 local terms energy: -234.890271 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -66.718 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: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -725.506646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.506646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.506646 (E_RNA) where: Base-Base interactions energy: -503.894 where: short stacking energy: -189.189 Base-Backbone interact. energy: -1.809 local terms energy: -219.803546 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -667.136325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.136325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.136325 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -203.571 Base-Backbone interact. energy: -1.814 local terms energy: -231.543574 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -725.774415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.774415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.774415 (E_RNA) where: Base-Base interactions energy: -502.092 where: short stacking energy: -214.525 Base-Backbone interact. energy: -1.608 local terms energy: -222.074467 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -61.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -647.602354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.602354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.602354 (E_RNA) where: Base-Base interactions energy: -452.670 where: short stacking energy: -174.499 Base-Backbone interact. energy: -0.309 local terms energy: -194.623327 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -621.976056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.976056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.976056 (E_RNA) where: Base-Base interactions energy: -406.541 where: short stacking energy: -186.897 Base-Backbone interact. energy: 0.147 local terms energy: -215.582330 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -546.538476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.538476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.538476 (E_RNA) where: Base-Base interactions energy: -355.090 where: short stacking energy: -153.494 Base-Backbone interact. energy: 2.854 local terms energy: -194.302395 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -39.078 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -440.069333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.069333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.069333 (E_RNA) where: Base-Base interactions energy: -266.227 where: short stacking energy: -157.865 Base-Backbone interact. energy: 0.915 local terms energy: -174.757346 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -37.149 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: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -330.463772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.463772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.463772 (E_RNA) where: Base-Base interactions energy: -200.878 where: short stacking energy: -90.312 Base-Backbone interact. energy: 3.229 local terms energy: -132.814804 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -197.071645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.071645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.071645 (E_RNA) where: Base-Base interactions energy: -70.109 where: short stacking energy: -69.821 Base-Backbone interact. energy: 2.171 local terms energy: -129.134288 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: 1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -749.447052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.447052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.447052 (E_RNA) where: Base-Base interactions energy: -523.768 where: short stacking energy: -215.890 Base-Backbone interact. energy: -1.003 local terms energy: -224.676268 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -724.166851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.166851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.166851 (E_RNA) where: Base-Base interactions energy: -494.520 where: short stacking energy: -216.054 Base-Backbone interact. energy: -0.216 local terms energy: -229.430866 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -62.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -704.532557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.532557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.532557 (E_RNA) where: Base-Base interactions energy: -494.189 where: short stacking energy: -224.450 Base-Backbone interact. energy: -0.172 local terms energy: -210.171295 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -56.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -642.916133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.916133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.916133 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -182.455 Base-Backbone interact. energy: -1.514 local terms energy: -198.635995 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -638.885099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.885099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.885099 (E_RNA) where: Base-Base interactions energy: -420.222 where: short stacking energy: -200.308 Base-Backbone interact. energy: 1.755 local terms energy: -220.417973 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -55.536 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -635.768854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.768854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.768854 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -190.567 Base-Backbone interact. energy: -0.386 local terms energy: -196.647728 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -540.429478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.429478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.429478 (E_RNA) where: Base-Base interactions energy: -341.896 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.745 local terms energy: -197.787954 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -400.130963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.130963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.130963 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -122.194 Base-Backbone interact. energy: 5.355 local terms energy: -147.754348 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -366.845873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.845873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.845873 (E_RNA) where: Base-Base interactions energy: -196.766 where: short stacking energy: -94.640 Base-Backbone interact. energy: -1.379 local terms energy: -168.700136 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -196.616213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.616213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.616213 (E_RNA) where: Base-Base interactions energy: -69.595 where: short stacking energy: -59.016 Base-Backbone interact. energy: -0.596 local terms energy: -126.425290 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -737.202102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.202102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.202102 (E_RNA) where: Base-Base interactions energy: -515.723 where: short stacking energy: -195.078 Base-Backbone interact. energy: -1.017 local terms energy: -220.461636 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -61.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -730.628146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.628146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.628146 (E_RNA) where: Base-Base interactions energy: -499.160 where: short stacking energy: -203.133 Base-Backbone interact. energy: -1.355 local terms energy: -230.113418 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -53.682 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: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -705.880298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.880298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.880298 (E_RNA) where: Base-Base interactions energy: -482.319 where: short stacking energy: -213.437 Base-Backbone interact. energy: 0.657 local terms energy: -224.218839 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -58.159 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: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -657.555448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.555448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.555448 (E_RNA) where: Base-Base interactions energy: -446.184 where: short stacking energy: -203.573 Base-Backbone interact. energy: -0.176 local terms energy: -211.194750 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -619.264639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.264639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.264639 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -192.068 Base-Backbone interact. energy: -0.897 local terms energy: -203.161854 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -48.584 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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -603.520486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.520486 (E_RNA) where: Base-Base interactions energy: -407.342 where: short stacking energy: -185.288 Base-Backbone interact. energy: -0.267 local terms energy: -195.912259 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -614.060427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.060427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.060427 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -176.262 Base-Backbone interact. energy: -0.389 local terms energy: -182.587365 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -377.140591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.140591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.140591 (E_RNA) where: Base-Base interactions energy: -227.799 where: short stacking energy: -105.890 Base-Backbone interact. energy: -0.631 local terms energy: -148.710287 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -344.383196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.383196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.383196 (E_RNA) where: Base-Base interactions energy: -191.596 where: short stacking energy: -105.709 Base-Backbone interact. energy: 0.679 local terms energy: -153.465920 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -192.730502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.730502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.730502 (E_RNA) where: Base-Base interactions energy: -68.548 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.994 local terms energy: -123.188375 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -754.859591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.859591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.859591 (E_RNA) where: Base-Base interactions energy: -523.056 where: short stacking energy: -224.712 Base-Backbone interact. energy: 0.283 local terms energy: -232.087263 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -739.171699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.171699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.171699 (E_RNA) where: Base-Base interactions energy: -520.247 where: short stacking energy: -215.703 Base-Backbone interact. energy: -1.142 local terms energy: -217.782302 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -647.198237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.198237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.198237 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -205.104 Base-Backbone interact. energy: -0.252 local terms energy: -209.736208 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -668.191115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.191115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.191115 (E_RNA) where: Base-Base interactions energy: -449.133 where: short stacking energy: -193.343 Base-Backbone interact. energy: -0.875 local terms energy: -218.182655 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -596.203136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.203136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203136 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -174.179 Base-Backbone interact. energy: 1.226 local terms energy: -207.195282 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -48.739 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: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -555.949448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.949448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.949448 (E_RNA) where: Base-Base interactions energy: -377.224 where: short stacking energy: -159.934 Base-Backbone interact. energy: 2.356 local terms energy: -181.082092 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -41.649 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: 182 Temperature: 1.200000 Total energy: -600.236895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.236895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.236895 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -188.109 Base-Backbone interact. energy: -0.384 local terms energy: -181.748281 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -418.397207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.397207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.397207 (E_RNA) where: Base-Base interactions energy: -241.250 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.468 local terms energy: -176.679937 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -361.855770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.855770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.855770 (E_RNA) where: Base-Base interactions energy: -210.313 where: short stacking energy: -108.811 Base-Backbone interact. energy: -0.580 local terms energy: -150.963467 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -21.346 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: 182 Temperature: 1.350000 Total energy: -196.010794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.010794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.010794 (E_RNA) where: Base-Base interactions energy: -75.730 where: short stacking energy: -66.442 Base-Backbone interact. energy: -0.273 local terms energy: -120.007232 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: 6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -747.363865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.363865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.363865 (E_RNA) where: Base-Base interactions energy: -505.206 where: short stacking energy: -221.244 Base-Backbone interact. energy: -0.090 local terms energy: -242.068387 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -66.258 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -738.393336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.393336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.393336 (E_RNA) where: Base-Base interactions energy: -529.827 where: short stacking energy: -219.482 Base-Backbone interact. energy: -3.181 local terms energy: -205.386212 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -59.160 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: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -667.994428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.994428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.994428 (E_RNA) where: Base-Base interactions energy: -452.155 where: short stacking energy: -200.800 Base-Backbone interact. energy: -0.166 local terms energy: -215.673121 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -598.592001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.592001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592001 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -176.064 Base-Backbone interact. energy: 0.068 local terms energy: -206.492571 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -645.794423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.794423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.794423 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -187.706 Base-Backbone interact. energy: -0.585 local terms energy: -209.181755 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -56.249 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -653.904680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.904680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.904680 (E_RNA) where: Base-Base interactions energy: -445.580 where: short stacking energy: -193.617 Base-Backbone interact. energy: -1.117 local terms energy: -207.208027 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -529.764966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.764966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.764966 (E_RNA) where: Base-Base interactions energy: -339.859 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.986 local terms energy: -188.919894 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -402.764290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.764290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.764290 (E_RNA) where: Base-Base interactions energy: -259.612 where: short stacking energy: -140.240 Base-Backbone interact. energy: -0.745 local terms energy: -142.407393 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.445 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -364.908710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.908710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.908710 (E_RNA) where: Base-Base interactions energy: -208.385 where: short stacking energy: -102.581 Base-Backbone interact. energy: 1.496 local terms energy: -158.018774 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -205.993406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.993406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.993406 (E_RNA) where: Base-Base interactions energy: -106.168 where: short stacking energy: -66.602 Base-Backbone interact. energy: -1.399 local terms energy: -98.426505 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: 4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -756.113525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.113525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.113525 (E_RNA) where: Base-Base interactions energy: -527.264 where: short stacking energy: -203.362 Base-Backbone interact. energy: -1.867 local terms energy: -226.981853 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -752.881974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.881974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.881974 (E_RNA) where: Base-Base interactions energy: -519.011 where: short stacking energy: -225.042 Base-Backbone interact. energy: -1.185 local terms energy: -232.686437 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -660.704428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.704428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.704428 (E_RNA) where: Base-Base interactions energy: -447.905 where: short stacking energy: -211.403 Base-Backbone interact. energy: -2.023 local terms energy: -210.776106 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -596.584149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.584149 (E_RNA) where: Base-Base interactions energy: -392.119 where: short stacking energy: -169.138 Base-Backbone interact. energy: -2.158 local terms energy: -202.306638 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -650.689685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.689685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.689685 (E_RNA) where: Base-Base interactions energy: -451.943 where: short stacking energy: -184.694 Base-Backbone interact. energy: -0.490 local terms energy: -198.256137 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -52.702 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -641.127976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.127976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.127976 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -191.552 Base-Backbone interact. energy: 1.007 local terms energy: -200.410844 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -44.485 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: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -508.377699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.377699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.377699 (E_RNA) where: Base-Base interactions energy: -333.374 where: short stacking energy: -151.250 Base-Backbone interact. energy: 2.866 local terms energy: -177.869848 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -417.314298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.314298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.314298 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -133.550 Base-Backbone interact. energy: -0.787 local terms energy: -153.483841 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -371.217269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.217269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.217269 (E_RNA) where: Base-Base interactions energy: -224.199 where: short stacking energy: -107.045 Base-Backbone interact. energy: -0.161 local terms energy: -146.857886 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -180.978076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.978076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.978076 (E_RNA) where: Base-Base interactions energy: -68.780 where: short stacking energy: -46.124 Base-Backbone interact. energy: 3.866 local terms energy: -116.063980 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: 5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -758.607497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.607497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.607497 (E_RNA) where: Base-Base interactions energy: -533.714 where: short stacking energy: -219.354 Base-Backbone interact. energy: -2.047 local terms energy: -222.846477 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -744.184255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.184255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.184255 (E_RNA) where: Base-Base interactions energy: -512.253 where: short stacking energy: -225.757 Base-Backbone interact. energy: -2.219 local terms energy: -229.711971 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -63.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -665.005516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.005516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.005516 (E_RNA) where: Base-Base interactions energy: -458.020 where: short stacking energy: -204.929 Base-Backbone interact. energy: -0.132 local terms energy: -206.853162 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -54.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -679.078989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.078989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.078989 (E_RNA) where: Base-Base interactions energy: -479.841 where: short stacking energy: -195.871 Base-Backbone interact. energy: -0.750 local terms energy: -198.487905 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -596.816607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.816607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816607 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -179.317 Base-Backbone interact. energy: -0.026 local terms energy: -173.735632 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -640.105885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.105885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.105885 (E_RNA) where: Base-Base interactions energy: -443.284 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.235 local terms energy: -196.587276 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -496.518709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.518709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.518709 (E_RNA) where: Base-Base interactions energy: -333.752 where: short stacking energy: -147.730 Base-Backbone interact. energy: -1.493 local terms energy: -161.273779 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -25.883 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -407.318502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.318502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.318502 (E_RNA) where: Base-Base interactions energy: -248.424 where: short stacking energy: -125.597 Base-Backbone interact. energy: -1.568 local terms energy: -157.326732 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -20.510 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -329.308621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.308621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.308621 (E_RNA) where: Base-Base interactions energy: -177.260 where: short stacking energy: -80.617 Base-Backbone interact. energy: -2.452 local terms energy: -149.596199 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -198.562742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.562742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.562742 (E_RNA) where: Base-Base interactions energy: -68.566 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.304 local terms energy: -129.692939 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -777.369596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.369596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.369596 (E_RNA) where: Base-Base interactions energy: -544.387 where: short stacking energy: -226.955 Base-Backbone interact. energy: -2.313 local terms energy: -230.669811 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -72.032 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: 186 Temperature: 0.950000 Total energy: -723.722607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.722607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.722607 (E_RNA) where: Base-Base interactions energy: -489.344 where: short stacking energy: -220.742 Base-Backbone interact. energy: -0.252 local terms energy: -234.126505 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -713.010252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.010252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.010252 (E_RNA) where: Base-Base interactions energy: -490.482 where: short stacking energy: -191.325 Base-Backbone interact. energy: -0.612 local terms energy: -221.916070 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -636.699180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.699180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.699180 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -188.337 Base-Backbone interact. energy: -0.048 local terms energy: -218.626811 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -659.593931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.593931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.593931 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -196.098 Base-Backbone interact. energy: -2.178 local terms energy: -209.603234 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -571.138141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.138141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.138141 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -184.178 Base-Backbone interact. energy: -1.145 local terms energy: -177.450085 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -42.029 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: 186 Temperature: 1.200000 Total energy: -512.840103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.840103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.840103 (E_RNA) where: Base-Base interactions energy: -340.595 where: short stacking energy: -146.805 Base-Backbone interact. energy: -2.434 local terms energy: -169.810501 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -32.567 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: 186 Temperature: 1.250000 Total energy: -404.000049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.000049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.000049 (E_RNA) where: Base-Base interactions energy: -253.239 where: short stacking energy: -114.905 Base-Backbone interact. energy: -0.831 local terms energy: -149.929841 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -17.021 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -311.608950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.608950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.608950 (E_RNA) where: Base-Base interactions energy: -173.161 where: short stacking energy: -88.125 Base-Backbone interact. energy: -2.293 local terms energy: -136.154868 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -201.741190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.741190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.741190 (E_RNA) where: Base-Base interactions energy: -91.498 where: short stacking energy: -54.343 Base-Backbone interact. energy: 0.598 local terms energy: -110.841044 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: 11.030 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -759.707918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.707918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.707918 (E_RNA) where: Base-Base interactions energy: -537.302 where: short stacking energy: -216.299 Base-Backbone interact. energy: -1.052 local terms energy: -221.353452 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -66.090 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -737.120121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.120121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.120121 (E_RNA) where: Base-Base interactions energy: -496.707 where: short stacking energy: -231.558 Base-Backbone interact. energy: -2.051 local terms energy: -238.361796 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -67.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -714.152257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.152257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.152257 (E_RNA) where: Base-Base interactions energy: -483.495 where: short stacking energy: -214.857 Base-Backbone interact. energy: 0.705 local terms energy: -231.362260 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -680.959222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.959222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.959222 (E_RNA) where: Base-Base interactions energy: -469.578 where: short stacking energy: -196.320 Base-Backbone interact. energy: -0.155 local terms energy: -211.225954 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -54.277 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: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -618.947376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.947376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.947376 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -170.417 Base-Backbone interact. energy: -1.564 local terms energy: -204.882637 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -530.124642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.124642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.124642 (E_RNA) where: Base-Base interactions energy: -348.286 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.873 local terms energy: -180.965711 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -597.310238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.310238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.310238 (E_RNA) where: Base-Base interactions energy: -413.246 where: short stacking energy: -176.903 Base-Backbone interact. energy: -1.100 local terms energy: -182.964071 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -418.705690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.705690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.705690 (E_RNA) where: Base-Base interactions energy: -263.082 where: short stacking energy: -127.510 Base-Backbone interact. energy: -0.566 local terms energy: -155.058137 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -24.113 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: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -299.886936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.886936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.886936 (E_RNA) where: Base-Base interactions energy: -168.901 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.971 local terms energy: -130.014925 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -200.286771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.286771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.286771 (E_RNA) where: Base-Base interactions energy: -76.712 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.008 local terms energy: -123.566821 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -21.325 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -752.167952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.167952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.167952 (E_RNA) where: Base-Base interactions energy: -524.065 where: short stacking energy: -228.982 Base-Backbone interact. energy: 0.383 local terms energy: -228.485426 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -66.399 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -722.305045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.305045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.305045 (E_RNA) where: Base-Base interactions energy: -493.828 where: short stacking energy: -218.967 Base-Backbone interact. energy: -0.849 local terms energy: -227.627712 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -712.432257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.432257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.432257 (E_RNA) where: Base-Base interactions energy: -483.670 where: short stacking energy: -213.055 Base-Backbone interact. energy: 0.357 local terms energy: -229.119194 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -62.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -676.721155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.721155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.721155 (E_RNA) where: Base-Base interactions energy: -464.934 where: short stacking energy: -194.986 Base-Backbone interact. energy: -0.700 local terms energy: -211.086733 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -54.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -613.931459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.931459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.931459 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -195.154 Base-Backbone interact. energy: -0.573 local terms energy: -198.156820 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -543.240755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.240755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.240755 (E_RNA) where: Base-Base interactions energy: -354.931 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.459 local terms energy: -187.850595 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -39.703 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -551.259621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.259621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259621 (E_RNA) where: Base-Base interactions energy: -356.418 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.678 local terms energy: -194.163740 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -428.017059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.017059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.017059 (E_RNA) where: Base-Base interactions energy: -267.403 where: short stacking energy: -137.724 Base-Backbone interact. energy: 1.485 local terms energy: -162.098776 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -211.619183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.619183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.619183 (E_RNA) where: Base-Base interactions energy: -88.332 where: short stacking energy: -87.275 Base-Backbone interact. energy: 1.680 local terms energy: -124.967724 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.074 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: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -296.382341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.382341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.382341 (E_RNA) where: Base-Base interactions energy: -168.347 where: short stacking energy: -83.859 Base-Backbone interact. energy: 0.204 local terms energy: -128.239394 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -10.576 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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -756.432652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.432652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.432652 (E_RNA) where: Base-Base interactions energy: -520.178 where: short stacking energy: -227.476 Base-Backbone interact. energy: -1.074 local terms energy: -235.180636 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -703.176430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.176430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.176430 (E_RNA) where: Base-Base interactions energy: -474.476 where: short stacking energy: -186.398 Base-Backbone interact. energy: -0.836 local terms energy: -227.864346 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -56.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -724.609817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.609817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.609817 (E_RNA) where: Base-Base interactions energy: -495.184 where: short stacking energy: -223.969 Base-Backbone interact. energy: -0.185 local terms energy: -229.241061 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -688.157799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.157799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.157799 (E_RNA) where: Base-Base interactions energy: -480.411 where: short stacking energy: -225.753 Base-Backbone interact. energy: -1.457 local terms energy: -206.289382 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -56.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -625.688689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.688689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.688689 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -189.591 Base-Backbone interact. energy: -0.491 local terms energy: -204.321427 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -533.608759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.608759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.608759 (E_RNA) where: Base-Base interactions energy: -351.589 where: short stacking energy: -165.075 Base-Backbone interact. energy: 2.632 local terms energy: -184.651035 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -36.302 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -526.009846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.009846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.009846 (E_RNA) where: Base-Base interactions energy: -343.084 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.555 local terms energy: -182.370500 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -47.808 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: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -440.390089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.390089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.390089 (E_RNA) where: Base-Base interactions energy: -281.804 where: short stacking energy: -142.352 Base-Backbone interact. energy: -0.297 local terms energy: -158.288213 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -224.497510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.497510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.497510 (E_RNA) where: Base-Base interactions energy: -101.394 where: short stacking energy: -74.272 Base-Backbone interact. energy: 2.930 local terms energy: -126.033299 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -300.108032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.108032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.108032 (E_RNA) where: Base-Base interactions energy: -166.528 where: short stacking energy: -94.839 Base-Backbone interact. energy: 1.094 local terms energy: -134.673574 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -17.430 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: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -763.731303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.731303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.731303 (E_RNA) where: Base-Base interactions energy: -542.274 where: short stacking energy: -228.629 Base-Backbone interact. energy: -1.104 local terms energy: -220.352929 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -69.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -738.612093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.612093 (E_RNA) where: Base-Base interactions energy: -495.435 where: short stacking energy: -218.090 Base-Backbone interact. energy: -0.912 local terms energy: -242.265550 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -65.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -714.731910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.731910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.731910 (E_RNA) where: Base-Base interactions energy: -479.208 where: short stacking energy: -218.758 Base-Backbone interact. energy: -1.301 local terms energy: -234.223729 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -66.988 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -689.643157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.643157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.643157 (E_RNA) where: Base-Base interactions energy: -466.638 where: short stacking energy: -208.043 Base-Backbone interact. energy: -2.006 local terms energy: -220.999269 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -59.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -613.058641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.058641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.058641 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -174.618 Base-Backbone interact. energy: -0.083 local terms energy: -193.933040 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -55.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -530.136837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.136837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.136837 (E_RNA) where: Base-Base interactions energy: -343.984 where: short stacking energy: -157.313 Base-Backbone interact. energy: 0.938 local terms energy: -187.090815 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -514.639909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.639909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.639909 (E_RNA) where: Base-Base interactions energy: -329.290 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.679 local terms energy: -184.670944 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -30.491 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: 190 Temperature: 1.250000 Total energy: -401.264501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.264501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.264501 (E_RNA) where: Base-Base interactions energy: -237.778 where: short stacking energy: -108.734 Base-Backbone interact. energy: 0.513 local terms energy: -163.999655 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -294.146242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.146242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.146242 (E_RNA) where: Base-Base interactions energy: -151.955 where: short stacking energy: -87.555 Base-Backbone interact. energy: -0.925 local terms energy: -141.266653 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -203.236825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.236825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.236825 (E_RNA) where: Base-Base interactions energy: -79.017 where: short stacking energy: -77.435 Base-Backbone interact. energy: -0.285 local terms energy: -123.935174 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -766.304856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.304856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.304856 (E_RNA) where: Base-Base interactions energy: -534.708 where: short stacking energy: -232.050 Base-Backbone interact. energy: -1.940 local terms energy: -229.656498 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -714.579111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.579111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.579111 (E_RNA) where: Base-Base interactions energy: -485.856 where: short stacking energy: -215.964 Base-Backbone interact. energy: -0.656 local terms energy: -228.067345 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -60.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -713.438792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.438792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.438792 (E_RNA) where: Base-Base interactions energy: -486.024 where: short stacking energy: -208.332 Base-Backbone interact. energy: 0.192 local terms energy: -227.606858 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -693.937138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.937138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.937138 (E_RNA) where: Base-Base interactions energy: -472.997 where: short stacking energy: -198.109 Base-Backbone interact. energy: -0.605 local terms energy: -220.334801 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -614.415500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.415500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.415500 (E_RNA) where: Base-Base interactions energy: -416.907 where: short stacking energy: -203.474 Base-Backbone interact. energy: -1.174 local terms energy: -196.333775 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -538.846707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.846707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.846707 (E_RNA) where: Base-Base interactions energy: -344.699 where: short stacking energy: -146.668 Base-Backbone interact. energy: -1.109 local terms energy: -193.038415 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -35.588 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -512.341697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.341697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.341697 (E_RNA) where: Base-Base interactions energy: -338.206 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.517 local terms energy: -173.619225 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -316.914941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.914941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.914941 (E_RNA) where: Base-Base interactions energy: -165.257 where: short stacking energy: -93.615 Base-Backbone interact. energy: -0.165 local terms energy: -151.492644 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -392.174028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.174028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.174028 (E_RNA) where: Base-Base interactions energy: -241.342 where: short stacking energy: -144.369 Base-Backbone interact. energy: -1.473 local terms energy: -149.359130 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -30.941 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: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -196.498661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.498661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.498661 (E_RNA) where: Base-Base interactions energy: -72.427 where: short stacking energy: -59.949 Base-Backbone interact. energy: -1.978 local terms energy: -122.093989 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -761.532145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.532145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.532145 (E_RNA) where: Base-Base interactions energy: -522.562 where: short stacking energy: -223.784 Base-Backbone interact. energy: -1.812 local terms energy: -237.158704 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -738.960153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.960153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.960153 (E_RNA) where: Base-Base interactions energy: -503.408 where: short stacking energy: -215.942 Base-Backbone interact. energy: -0.339 local terms energy: -235.213197 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -700.602985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.602985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.602985 (E_RNA) where: Base-Base interactions energy: -472.744 where: short stacking energy: -216.000 Base-Backbone interact. energy: -0.390 local terms energy: -227.469224 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -703.034136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.034136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.034136 (E_RNA) where: Base-Base interactions energy: -493.253 where: short stacking energy: -205.763 Base-Backbone interact. energy: -1.701 local terms energy: -208.080181 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -620.022827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.022827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.022827 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -204.134 Base-Backbone interact. energy: -1.215 local terms energy: -201.429247 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -52.581 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: 192 Temperature: 1.150000 Total energy: -549.133742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.133742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.133742 (E_RNA) where: Base-Base interactions energy: -359.525 where: short stacking energy: -151.488 Base-Backbone interact. energy: -2.061 local terms energy: -187.547938 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -498.070809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.070809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.070809 (E_RNA) where: Base-Base interactions energy: -343.038 where: short stacking energy: -140.938 Base-Backbone interact. energy: -0.751 local terms energy: -154.281956 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -28.091 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -314.815421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.815421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.815421 (E_RNA) where: Base-Base interactions energy: -153.694 where: short stacking energy: -80.903 Base-Backbone interact. energy: -1.269 local terms energy: -159.852536 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -16.726 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -427.812792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.812792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.812792 (E_RNA) where: Base-Base interactions energy: -258.582 where: short stacking energy: -120.121 Base-Backbone interact. energy: -0.410 local terms energy: -168.821021 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -25.474 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: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -206.616573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.616573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.616573 (E_RNA) where: Base-Base interactions energy: -100.580 where: short stacking energy: -67.204 Base-Backbone interact. energy: -0.112 local terms energy: -105.924622 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: 1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -770.807533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.807533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.807533 (E_RNA) where: Base-Base interactions energy: -539.802 where: short stacking energy: -227.078 Base-Backbone interact. energy: -2.106 local terms energy: -228.899116 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -70.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -732.289382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.289382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.289382 (E_RNA) where: Base-Base interactions energy: -506.464 where: short stacking energy: -228.136 Base-Backbone interact. energy: -1.037 local terms energy: -224.788328 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -713.567758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.567758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.567758 (E_RNA) where: Base-Base interactions energy: -480.310 where: short stacking energy: -216.844 Base-Backbone interact. energy: -0.386 local terms energy: -232.872419 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -686.641194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.641194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.641194 (E_RNA) where: Base-Base interactions energy: -471.546 where: short stacking energy: -203.051 Base-Backbone interact. energy: -0.941 local terms energy: -214.153928 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -599.966900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.966900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.966900 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -185.876 Base-Backbone interact. energy: 0.712 local terms energy: -203.045342 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -47.146 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: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -581.023385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023385 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -166.111 Base-Backbone interact. energy: -1.491 local terms energy: -182.450108 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -39.362 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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -543.607906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.607906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607906 (E_RNA) where: Base-Base interactions energy: -363.968 where: short stacking energy: -177.467 Base-Backbone interact. energy: -0.672 local terms energy: -178.967479 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -393.313660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.313660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.313660 (E_RNA) where: Base-Base interactions energy: -252.808 where: short stacking energy: -123.973 Base-Backbone interact. energy: 2.498 local terms energy: -143.003301 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -324.186177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.186177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.186177 (E_RNA) where: Base-Base interactions energy: -183.525 where: short stacking energy: -95.400 Base-Backbone interact. energy: -0.995 local terms energy: -139.666216 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -17.090 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: 193 Temperature: 1.350000 Total energy: -200.067538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.067538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.067538 (E_RNA) where: Base-Base interactions energy: -70.409 where: short stacking energy: -53.303 Base-Backbone interact. energy: 2.200 local terms energy: -131.858000 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -764.284917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.284917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.284917 (E_RNA) where: Base-Base interactions energy: -529.345 where: short stacking energy: -232.920 Base-Backbone interact. energy: -0.813 local terms energy: -234.127027 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -70.428 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -720.152777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.152777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.152777 (E_RNA) where: Base-Base interactions energy: -492.185 where: short stacking energy: -214.723 Base-Backbone interact. energy: -0.746 local terms energy: -227.221995 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -711.988731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.988731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.988731 (E_RNA) where: Base-Base interactions energy: -497.357 where: short stacking energy: -221.676 Base-Backbone interact. energy: -0.379 local terms energy: -214.252192 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -711.306287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.306287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.306287 (E_RNA) where: Base-Base interactions energy: -484.837 where: short stacking energy: -200.660 Base-Backbone interact. energy: -0.161 local terms energy: -226.308243 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -58.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -582.049744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049744 (E_RNA) where: Base-Base interactions energy: -390.674 where: short stacking energy: -170.267 Base-Backbone interact. energy: 1.118 local terms energy: -192.493187 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -43.170 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: 194 Temperature: 1.150000 Total energy: -594.581670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.581670 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -181.239 Base-Backbone interact. energy: 0.965 local terms energy: -191.271496 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -48.711 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -516.780650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.780650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.780650 (E_RNA) where: Base-Base interactions energy: -350.985 where: short stacking energy: -161.008 Base-Backbone interact. energy: 0.860 local terms energy: -166.655333 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -387.520569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.520569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.520569 (E_RNA) where: Base-Base interactions energy: -251.141 where: short stacking energy: -133.348 Base-Backbone interact. energy: -0.612 local terms energy: -135.767844 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -358.945007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.945007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.945007 (E_RNA) where: Base-Base interactions energy: -219.243 where: short stacking energy: -99.419 Base-Backbone interact. energy: -2.417 local terms energy: -137.284852 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -13.782 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -240.495070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.495070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.495070 (E_RNA) where: Base-Base interactions energy: -130.304 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.121 local terms energy: -110.070256 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -753.805848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.805848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.805848 (E_RNA) where: Base-Base interactions energy: -526.056 where: short stacking energy: -213.379 Base-Backbone interact. energy: -0.667 local terms energy: -227.082899 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -65.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -744.685281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.685281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.685281 (E_RNA) where: Base-Base interactions energy: -511.039 where: short stacking energy: -222.863 Base-Backbone interact. energy: 0.106 local terms energy: -233.752377 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -68.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -709.879080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.879080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.879080 (E_RNA) where: Base-Base interactions energy: -478.958 where: short stacking energy: -211.694 Base-Backbone interact. energy: -0.677 local terms energy: -230.244058 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -63.701 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: 195 Temperature: 1.050000 Total energy: -696.052347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.052347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.052347 (E_RNA) where: Base-Base interactions energy: -469.153 where: short stacking energy: -204.756 Base-Backbone interact. energy: -1.012 local terms energy: -225.887567 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -621.155408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.155408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.155408 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -196.033 Base-Backbone interact. energy: -0.750 local terms energy: -200.190013 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -587.227983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.227983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227983 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.942 local terms energy: -198.713464 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -504.282454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.282454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.282454 (E_RNA) where: Base-Base interactions energy: -333.727 where: short stacking energy: -137.385 Base-Backbone interact. energy: 1.085 local terms energy: -171.640561 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -21.418 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -401.940701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.940701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.940701 (E_RNA) where: Base-Base interactions energy: -237.841 where: short stacking energy: -119.661 Base-Backbone interact. energy: -0.392 local terms energy: -163.707858 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -325.496925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.496925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.496925 (E_RNA) where: Base-Base interactions energy: -187.355 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.883 local terms energy: -137.259390 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -11.747 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -235.662522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.662522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.662522 (E_RNA) where: Base-Base interactions energy: -94.224 where: short stacking energy: -60.003 Base-Backbone interact. energy: 0.154 local terms energy: -141.591983 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.208 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: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -750.548780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.548780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.548780 (E_RNA) where: Base-Base interactions energy: -521.194 where: short stacking energy: -225.713 Base-Backbone interact. energy: 0.036 local terms energy: -229.391108 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -756.036718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.036718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.036718 (E_RNA) where: Base-Base interactions energy: -526.763 where: short stacking energy: -220.560 Base-Backbone interact. energy: -1.016 local terms energy: -228.256949 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -703.204641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.204641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.204641 (E_RNA) where: Base-Base interactions energy: -483.693 where: short stacking energy: -209.775 Base-Backbone interact. energy: 0.022 local terms energy: -219.533057 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -678.199623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.199623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.199623 (E_RNA) where: Base-Base interactions energy: -457.282 where: short stacking energy: -198.814 Base-Backbone interact. energy: -0.597 local terms energy: -220.320128 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -628.319267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.319267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.319267 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -202.710 Base-Backbone interact. energy: -0.616 local terms energy: -206.673943 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -60.113 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -594.203588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.203588 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -192.026 Base-Backbone interact. energy: -0.045 local terms energy: -195.539713 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -58.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -529.360002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.360002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.360002 (E_RNA) where: Base-Base interactions energy: -359.568 where: short stacking energy: -166.874 Base-Backbone interact. energy: 0.539 local terms energy: -170.331023 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -405.376785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.376785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.376785 (E_RNA) where: Base-Base interactions energy: -251.674 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.208 local terms energy: -153.494462 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -341.759528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.759528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.759528 (E_RNA) where: Base-Base interactions energy: -198.494 where: short stacking energy: -83.857 Base-Backbone interact. energy: 2.621 local terms energy: -145.887200 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -196.231391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.231391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.231391 (E_RNA) where: Base-Base interactions energy: -60.143 where: short stacking energy: -50.047 Base-Backbone interact. energy: -0.889 local terms energy: -135.199214 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -15.420 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: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -748.202014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.202014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.202014 (E_RNA) where: Base-Base interactions energy: -513.533 where: short stacking energy: -226.970 Base-Backbone interact. energy: -0.684 local terms energy: -233.984859 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -745.921151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.921151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.921151 (E_RNA) where: Base-Base interactions energy: -518.544 where: short stacking energy: -211.241 Base-Backbone interact. energy: -1.147 local terms energy: -226.230455 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -66.551 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: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -707.215609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.215609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.215609 (E_RNA) where: Base-Base interactions energy: -477.919 where: short stacking energy: -205.755 Base-Backbone interact. energy: 1.728 local terms energy: -231.024407 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -58.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -699.989667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.989667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.989667 (E_RNA) where: Base-Base interactions energy: -478.671 where: short stacking energy: -213.177 Base-Backbone interact. energy: -0.401 local terms energy: -220.916941 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -610.011576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.011576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.011576 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -169.251 Base-Backbone interact. energy: 6.500 local terms energy: -197.317509 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -626.402740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.402740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.402740 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -192.971 Base-Backbone interact. energy: -2.581 local terms energy: -191.770999 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -527.696517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.696517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.696517 (E_RNA) where: Base-Base interactions energy: -345.685 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.221 local terms energy: -181.789765 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -379.818682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.818682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.818682 (E_RNA) where: Base-Base interactions energy: -224.155 where: short stacking energy: -121.765 Base-Backbone interact. energy: 0.458 local terms energy: -156.121943 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -340.841557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.841557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.841557 (E_RNA) where: Base-Base interactions energy: -195.610 where: short stacking energy: -93.618 Base-Backbone interact. energy: -0.156 local terms energy: -145.075763 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -207.111101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.111101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.111101 (E_RNA) where: Base-Base interactions energy: -87.246 where: short stacking energy: -51.270 Base-Backbone interact. energy: -0.271 local terms energy: -119.594526 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: 0.469 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -756.984172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.984172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.984172 (E_RNA) where: Base-Base interactions energy: -514.598 where: short stacking energy: -223.080 Base-Backbone interact. energy: -2.120 local terms energy: -240.266462 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -63.246 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -732.733132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.733132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.733132 (E_RNA) where: Base-Base interactions energy: -512.483 where: short stacking energy: -217.959 Base-Backbone interact. energy: -0.405 local terms energy: -219.844669 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -62.073 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: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -712.077459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.077459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.077459 (E_RNA) where: Base-Base interactions energy: -495.614 where: short stacking energy: -216.916 Base-Backbone interact. energy: -2.280 local terms energy: -214.183167 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -55.882 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -692.471695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.471695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.471695 (E_RNA) where: Base-Base interactions energy: -463.831 where: short stacking energy: -211.105 Base-Backbone interact. energy: -0.684 local terms energy: -227.956302 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -586.685235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685235 (E_RNA) where: Base-Base interactions energy: -386.233 where: short stacking energy: -180.782 Base-Backbone interact. energy: -0.449 local terms energy: -200.003221 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -612.300890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.300890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.300890 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.845 local terms energy: -197.096030 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -563.863373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.863373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.863373 (E_RNA) where: Base-Base interactions energy: -381.965 where: short stacking energy: -167.720 Base-Backbone interact. energy: 0.155 local terms energy: -182.052738 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -362.826313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.826313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.826313 (E_RNA) where: Base-Base interactions energy: -229.493 where: short stacking energy: -118.099 Base-Backbone interact. energy: 1.354 local terms energy: -134.687434 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -405.456647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.456647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.456647 (E_RNA) where: Base-Base interactions energy: -230.618 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.020 local terms energy: -174.819055 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -22.807 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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -190.014628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.014628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.014628 (E_RNA) where: Base-Base interactions energy: -78.551 where: short stacking energy: -57.568 Base-Backbone interact. energy: -1.183 local terms energy: -110.280541 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: 3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -756.283121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.283121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.283121 (E_RNA) where: Base-Base interactions energy: -533.872 where: short stacking energy: -231.113 Base-Backbone interact. energy: -0.731 local terms energy: -221.680047 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -69.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -759.009276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.009276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.009276 (E_RNA) where: Base-Base interactions energy: -527.948 where: short stacking energy: -214.311 Base-Backbone interact. energy: -0.515 local terms energy: -230.545566 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -702.290108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.290108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.290108 (E_RNA) where: Base-Base interactions energy: -489.490 where: short stacking energy: -215.827 Base-Backbone interact. energy: -1.551 local terms energy: -211.248991 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -697.000765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.000765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.000765 (E_RNA) where: Base-Base interactions energy: -476.193 where: short stacking energy: -215.724 Base-Backbone interact. energy: -0.169 local terms energy: -220.639120 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -68.416 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -602.400809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.400809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.400809 (E_RNA) where: Base-Base interactions energy: -396.293 where: short stacking energy: -180.597 Base-Backbone interact. energy: -1.807 local terms energy: -204.300340 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -561.704531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.704531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704531 (E_RNA) where: Base-Base interactions energy: -373.406 where: short stacking energy: -170.063 Base-Backbone interact. energy: -1.541 local terms energy: -186.758072 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -598.783742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.783742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.783742 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -182.127 Base-Backbone interact. energy: -0.511 local terms energy: -197.678925 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -351.382369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.382369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.382369 (E_RNA) where: Base-Base interactions energy: -200.262 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.555 local terms energy: -150.565703 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -16.906 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: 199 Temperature: 1.300000 Total energy: -391.321523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.321523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.321523 (E_RNA) where: Base-Base interactions energy: -247.962 where: short stacking energy: -106.515 Base-Backbone interact. energy: -1.455 local terms energy: -141.904374 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -214.609866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.609866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.609866 (E_RNA) where: Base-Base interactions energy: -80.437 where: short stacking energy: -69.512 Base-Backbone interact. energy: 1.571 local terms energy: -135.743880 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -746.367566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.367566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.367566 (E_RNA) where: Base-Base interactions energy: -516.115 where: short stacking energy: -213.324 Base-Backbone interact. energy: -0.913 local terms energy: -229.338860 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -59.060 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -731.113904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.113904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.113904 (E_RNA) where: Base-Base interactions energy: -515.155 where: short stacking energy: -215.806 Base-Backbone interact. energy: 1.686 local terms energy: -217.644265 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -64.542 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: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -709.399069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.399069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.399069 (E_RNA) where: Base-Base interactions energy: -484.308 where: short stacking energy: -215.720 Base-Backbone interact. energy: -0.250 local terms energy: -224.841655 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -699.342990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.342990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.342990 (E_RNA) where: Base-Base interactions energy: -475.856 where: short stacking energy: -202.531 Base-Backbone interact. energy: -0.332 local terms energy: -223.154737 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -595.434770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434770 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.399 local terms energy: -207.463528 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -45.255 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -554.769767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.769767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769767 (E_RNA) where: Base-Base interactions energy: -365.846 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.494 local terms energy: -188.429245 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -569.569469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.569469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569469 (E_RNA) where: Base-Base interactions energy: -386.979 where: short stacking energy: -176.530 Base-Backbone interact. energy: -1.458 local terms energy: -181.132846 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -376.788775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.788775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.788775 (E_RNA) where: Base-Base interactions energy: -222.748 where: short stacking energy: -121.394 Base-Backbone interact. energy: -0.528 local terms energy: -153.512435 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -13.058 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -382.902625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.902625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.902625 (E_RNA) where: Base-Base interactions energy: -246.522 where: short stacking energy: -118.223 Base-Backbone interact. energy: -0.690 local terms energy: -135.690531 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -196.162151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.162151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.162151 (E_RNA) where: Base-Base interactions energy: -67.967 where: short stacking energy: -59.134 Base-Backbone interact. energy: -0.582 local terms energy: -127.613629 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: 4.837 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: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -758.781844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.781844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.781844 (E_RNA) where: Base-Base interactions energy: -518.975 where: short stacking energy: -215.981 Base-Backbone interact. energy: -0.686 local terms energy: -239.120795 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -62.777 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -752.912444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.912444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.912444 (E_RNA) where: Base-Base interactions energy: -525.580 where: short stacking energy: -214.821 Base-Backbone interact. energy: 1.096 local terms energy: -228.428194 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -68.554 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -721.182194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.182194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.182194 (E_RNA) where: Base-Base interactions energy: -491.956 where: short stacking energy: -204.052 Base-Backbone interact. energy: -1.212 local terms energy: -228.014449 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -67.540 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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -671.905269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.905269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.905269 (E_RNA) where: Base-Base interactions energy: -468.463 where: short stacking energy: -200.251 Base-Backbone interact. energy: -0.317 local terms energy: -203.125230 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -596.065565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.065565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.065565 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -189.251 Base-Backbone interact. energy: 1.054 local terms energy: -193.230673 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -46.968 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -580.135059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.135059 (E_RNA) where: Base-Base interactions energy: -366.511 where: short stacking energy: -173.598 Base-Backbone interact. energy: -1.255 local terms energy: -212.368936 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -49.025 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -513.733094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.733094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.733094 (E_RNA) where: Base-Base interactions energy: -340.240 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.781 local terms energy: -172.712871 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -34.599 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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -370.841074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.841074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.841074 (E_RNA) where: Base-Base interactions energy: -209.929 where: short stacking energy: -106.145 Base-Backbone interact. energy: -0.044 local terms energy: -160.867500 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -367.016810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.016810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.016810 (E_RNA) where: Base-Base interactions energy: -227.154 where: short stacking energy: -104.520 Base-Backbone interact. energy: -0.417 local terms energy: -139.445510 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -206.487018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.487018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.487018 (E_RNA) where: Base-Base interactions energy: -92.958 where: short stacking energy: -60.145 Base-Backbone interact. energy: -1.242 local terms energy: -112.287215 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: 6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -761.186846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.186846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.186846 (E_RNA) where: Base-Base interactions energy: -532.446 where: short stacking energy: -228.332 Base-Backbone interact. energy: -0.590 local terms energy: -228.150679 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -69.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -730.583880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.583880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.583880 (E_RNA) where: Base-Base interactions energy: -511.144 where: short stacking energy: -219.154 Base-Backbone interact. energy: 0.014 local terms energy: -219.454692 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -63.830 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -710.283734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.283734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.283734 (E_RNA) where: Base-Base interactions energy: -475.081 where: short stacking energy: -216.379 Base-Backbone interact. energy: -0.157 local terms energy: -235.046204 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -67.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -707.961126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.961126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.961126 (E_RNA) where: Base-Base interactions energy: -477.554 where: short stacking energy: -211.073 Base-Backbone interact. energy: 0.102 local terms energy: -230.508584 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -65.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -613.711569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.711569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.711569 (E_RNA) where: Base-Base interactions energy: -410.834 where: short stacking energy: -187.461 Base-Backbone interact. energy: 0.714 local terms energy: -203.591491 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -590.313319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.313319 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -171.218 Base-Backbone interact. energy: 1.143 local terms energy: -185.007586 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -44.064 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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -512.910038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.910038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.910038 (E_RNA) where: Base-Base interactions energy: -326.583 where: short stacking energy: -158.818 Base-Backbone interact. energy: 2.375 local terms energy: -188.701237 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -382.587652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.587652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.587652 (E_RNA) where: Base-Base interactions energy: -221.610 where: short stacking energy: -110.602 Base-Backbone interact. energy: 1.627 local terms energy: -162.604783 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -397.867300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.867300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.867300 (E_RNA) where: Base-Base interactions energy: -250.984 where: short stacking energy: -123.908 Base-Backbone interact. energy: 1.044 local terms energy: -147.927523 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -195.718067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.718067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.718067 (E_RNA) where: Base-Base interactions energy: -82.608 where: short stacking energy: -42.456 Base-Backbone interact. energy: 1.987 local terms energy: -115.097169 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: 9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -757.244247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.244247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.244247 (E_RNA) where: Base-Base interactions energy: -521.705 where: short stacking energy: -214.541 Base-Backbone interact. energy: -2.459 local terms energy: -233.080914 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -714.121338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.121338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.121338 (E_RNA) where: Base-Base interactions energy: -488.959 where: short stacking energy: -216.363 Base-Backbone interact. energy: -1.655 local terms energy: -223.507487 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -63.122 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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -724.138851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.138851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.138851 (E_RNA) where: Base-Base interactions energy: -508.915 where: short stacking energy: -214.173 Base-Backbone interact. energy: 1.209 local terms energy: -216.433302 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -64.389 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: 203 Temperature: 1.050000 Total energy: -685.625247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.625247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.625247 (E_RNA) where: Base-Base interactions energy: -466.984 where: short stacking energy: -201.955 Base-Backbone interact. energy: -0.372 local terms energy: -218.269460 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -627.357941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.357941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.357941 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -188.185 Base-Backbone interact. energy: -2.444 local terms energy: -195.665612 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -48.333 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: 203 Temperature: 1.150000 Total energy: -580.458746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.458746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458746 (E_RNA) where: Base-Base interactions energy: -406.544 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.241 local terms energy: -173.674274 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -521.146858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.146858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.146858 (E_RNA) where: Base-Base interactions energy: -345.002 where: short stacking energy: -151.450 Base-Backbone interact. energy: -1.123 local terms energy: -175.022181 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -381.093968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.093968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.093968 (E_RNA) where: Base-Base interactions energy: -215.913 where: short stacking energy: -118.670 Base-Backbone interact. energy: -0.692 local terms energy: -164.488820 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -386.085980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.085980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.085980 (E_RNA) where: Base-Base interactions energy: -256.011 where: short stacking energy: -126.864 Base-Backbone interact. energy: 1.576 local terms energy: -131.651543 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -204.104593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.104593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.104593 (E_RNA) where: Base-Base interactions energy: -66.452 where: short stacking energy: -59.168 Base-Backbone interact. energy: 0.328 local terms energy: -137.980549 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -758.719240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.719240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.719240 (E_RNA) where: Base-Base interactions energy: -529.074 where: short stacking energy: -213.789 Base-Backbone interact. energy: -1.342 local terms energy: -228.304098 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -737.781604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.781604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.781604 (E_RNA) where: Base-Base interactions energy: -497.855 where: short stacking energy: -213.292 Base-Backbone interact. energy: -1.155 local terms energy: -238.771695 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -61.596 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: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -714.059543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.059543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.059543 (E_RNA) where: Base-Base interactions energy: -490.899 where: short stacking energy: -204.514 Base-Backbone interact. energy: -1.004 local terms energy: -222.156534 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -64.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -660.261255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.261255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.261255 (E_RNA) where: Base-Base interactions energy: -460.867 where: short stacking energy: -191.686 Base-Backbone interact. energy: -1.415 local terms energy: -197.979282 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -55.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -643.002007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.002007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.002007 (E_RNA) where: Base-Base interactions energy: -443.701 where: short stacking energy: -199.576 Base-Backbone interact. energy: -1.047 local terms energy: -198.253902 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -546.282625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.282625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.282625 (E_RNA) where: Base-Base interactions energy: -367.189 where: short stacking energy: -166.035 Base-Backbone interact. energy: 1.040 local terms energy: -180.133255 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -550.563623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.563623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.563623 (E_RNA) where: Base-Base interactions energy: -351.398 where: short stacking energy: -160.865 Base-Backbone interact. energy: 2.468 local terms energy: -201.632755 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -42.609 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: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -359.957716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.957716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.957716 (E_RNA) where: Base-Base interactions energy: -218.692 where: short stacking energy: -113.493 Base-Backbone interact. energy: -1.186 local terms energy: -140.079395 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -18.719 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: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -399.027439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.027439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.027439 (E_RNA) where: Base-Base interactions energy: -226.574 where: short stacking energy: -101.139 Base-Backbone interact. energy: -0.871 local terms energy: -171.582486 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -18.841 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -222.527010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.527010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.527010 (E_RNA) where: Base-Base interactions energy: -99.913 where: short stacking energy: -67.837 Base-Backbone interact. energy: -0.460 local terms energy: -122.153624 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -1.790 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -766.055443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.055443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.055443 (E_RNA) where: Base-Base interactions energy: -532.306 where: short stacking energy: -204.871 Base-Backbone interact. energy: 0.453 local terms energy: -234.201841 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -67.323 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: 205 Temperature: 0.950000 Total energy: -724.343269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.343269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.343269 (E_RNA) where: Base-Base interactions energy: -487.542 where: short stacking energy: -211.139 Base-Backbone interact. energy: -1.107 local terms energy: -235.694862 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -708.807457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.807457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.807457 (E_RNA) where: Base-Base interactions energy: -480.484 where: short stacking energy: -199.593 Base-Backbone interact. energy: -0.413 local terms energy: -227.910699 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -59.530 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: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -704.967617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.967617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.967617 (E_RNA) where: Base-Base interactions energy: -483.914 where: short stacking energy: -207.220 Base-Backbone interact. energy: -0.452 local terms energy: -220.601877 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -597.720849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.720849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.720849 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -185.785 Base-Backbone interact. energy: 1.354 local terms energy: -206.150882 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -52.302 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: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -559.006589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006589 (E_RNA) where: Base-Base interactions energy: -373.595 where: short stacking energy: -170.133 Base-Backbone interact. energy: 3.078 local terms energy: -188.489599 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -551.789209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.789209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.789209 (E_RNA) where: Base-Base interactions energy: -356.146 where: short stacking energy: -171.066 Base-Backbone interact. energy: -1.947 local terms energy: -193.696484 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -45.385 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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -392.477322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.477322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.477322 (E_RNA) where: Base-Base interactions energy: -229.254 where: short stacking energy: -117.822 Base-Backbone interact. energy: 0.056 local terms energy: -163.279732 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -353.884746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.884746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.884746 (E_RNA) where: Base-Base interactions energy: -213.291 where: short stacking energy: -104.324 Base-Backbone interact. energy: -0.395 local terms energy: -140.198874 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -10.028 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: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -201.530781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.530781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.530781 (E_RNA) where: Base-Base interactions energy: -69.872 where: short stacking energy: -59.027 Base-Backbone interact. energy: -0.199 local terms energy: -131.459372 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -771.627220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.627220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.627220 (E_RNA) where: Base-Base interactions energy: -547.426 where: short stacking energy: -223.660 Base-Backbone interact. energy: -2.418 local terms energy: -221.783366 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -734.851605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.851605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.851605 (E_RNA) where: Base-Base interactions energy: -498.120 where: short stacking energy: -225.487 Base-Backbone interact. energy: -0.836 local terms energy: -235.894804 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -64.449 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: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -701.789587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.789587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.789587 (E_RNA) where: Base-Base interactions energy: -471.343 where: short stacking energy: -210.754 Base-Backbone interact. energy: -1.118 local terms energy: -229.328876 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -706.920079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.920079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.920079 (E_RNA) where: Base-Base interactions energy: -491.181 where: short stacking energy: -215.341 Base-Backbone interact. energy: -1.225 local terms energy: -214.514179 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -617.862399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.862399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.862399 (E_RNA) where: Base-Base interactions energy: -417.409 where: short stacking energy: -186.409 Base-Backbone interact. energy: -1.160 local terms energy: -199.293603 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -535.258697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.258697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.258697 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -149.373 Base-Backbone interact. energy: 3.017 local terms energy: -180.951487 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -537.845537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.845537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845537 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -156.370 Base-Backbone interact. energy: -1.029 local terms energy: -154.596258 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -30.940 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: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -416.514880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.514880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.514880 (E_RNA) where: Base-Base interactions energy: -249.398 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.695 local terms energy: -166.421260 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -360.659201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.659201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.659201 (E_RNA) where: Base-Base interactions energy: -188.242 where: short stacking energy: -88.826 Base-Backbone interact. energy: -1.046 local terms energy: -171.371198 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -194.901861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.901861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.901861 (E_RNA) where: Base-Base interactions energy: -64.830 where: short stacking energy: -54.203 Base-Backbone interact. energy: 1.996 local terms energy: -132.068006 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -768.987421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.987421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.987421 (E_RNA) where: Base-Base interactions energy: -529.896 where: short stacking energy: -221.020 Base-Backbone interact. energy: -0.377 local terms energy: -238.714488 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -70.708 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: 207 Temperature: 0.950000 Total energy: -728.946004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.946004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.946004 (E_RNA) where: Base-Base interactions energy: -493.724 where: short stacking energy: -216.047 Base-Backbone interact. energy: -0.146 local terms energy: -235.075800 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -63.660 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -717.460689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.460689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.460689 (E_RNA) where: Base-Base interactions energy: -490.751 where: short stacking energy: -221.821 Base-Backbone interact. energy: -1.083 local terms energy: -225.626526 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -62.303 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: 207 Temperature: 1.050000 Total energy: -697.989291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.989291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.989291 (E_RNA) where: Base-Base interactions energy: -478.260 where: short stacking energy: -199.980 Base-Backbone interact. energy: 1.361 local terms energy: -221.090525 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -52.535 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -613.409194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.409194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.409194 (E_RNA) where: Base-Base interactions energy: -415.904 where: short stacking energy: -184.528 Base-Backbone interact. energy: -0.338 local terms energy: -197.167762 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -544.259341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.259341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.259341 (E_RNA) where: Base-Base interactions energy: -360.583 where: short stacking energy: -175.790 Base-Backbone interact. energy: -1.227 local terms energy: -182.449142 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -39.340 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: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -577.366221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.366221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.366221 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -184.402 Base-Backbone interact. energy: -0.781 local terms energy: -186.309248 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -45.940 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: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -419.911857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.911857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.911857 (E_RNA) where: Base-Base interactions energy: -257.353 where: short stacking energy: -120.118 Base-Backbone interact. energy: 1.246 local terms energy: -163.805233 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -348.685620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.685620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.685620 (E_RNA) where: Base-Base interactions energy: -191.374 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.051 local terms energy: -157.261342 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -200.578607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.578607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.578607 (E_RNA) where: Base-Base interactions energy: -80.783 where: short stacking energy: -76.407 Base-Backbone interact. energy: -0.475 local terms energy: -119.321039 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -770.104234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.104234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.104234 (E_RNA) where: Base-Base interactions energy: -533.623 where: short stacking energy: -230.122 Base-Backbone interact. energy: -1.495 local terms energy: -234.986060 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -69.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -718.514459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.514459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.514459 (E_RNA) where: Base-Base interactions energy: -481.830 where: short stacking energy: -223.577 Base-Backbone interact. energy: -1.055 local terms energy: -235.628823 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -64.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -727.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.326966 (E_RNA) where: Base-Base interactions energy: -500.565 where: short stacking energy: -213.589 Base-Backbone interact. energy: -0.822 local terms energy: -225.940324 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -70.623 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: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -695.852889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.852889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.852889 (E_RNA) where: Base-Base interactions energy: -479.718 where: short stacking energy: -218.724 Base-Backbone interact. energy: -1.322 local terms energy: -214.812856 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -65.396 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -605.493767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.493767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493767 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -179.742 Base-Backbone interact. energy: -1.656 local terms energy: -180.522229 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -43.965 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: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -534.909643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.909643 (E_RNA) where: Base-Base interactions energy: -346.425 where: short stacking energy: -176.819 Base-Backbone interact. energy: -0.339 local terms energy: -188.145559 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -42.940 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: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -527.025670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.025670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.025670 (E_RNA) where: Base-Base interactions energy: -346.521 where: short stacking energy: -147.526 Base-Backbone interact. energy: -1.019 local terms energy: -179.486499 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -432.967177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.967177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.967177 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -117.607 Base-Backbone interact. energy: 0.439 local terms energy: -165.410961 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -339.387534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.387534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.387534 (E_RNA) where: Base-Base interactions energy: -205.237 where: short stacking energy: -94.784 Base-Backbone interact. energy: -0.641 local terms energy: -133.509769 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -229.266401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.266401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.266401 (E_RNA) where: Base-Base interactions energy: -109.492 where: short stacking energy: -75.123 Base-Backbone interact. energy: 0.449 local terms energy: -120.223438 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -2.333 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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -748.315460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.315460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.315460 (E_RNA) where: Base-Base interactions energy: -510.959 where: short stacking energy: -215.413 Base-Backbone interact. energy: -0.733 local terms energy: -236.623841 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -64.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -718.452923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.452923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.452923 (E_RNA) where: Base-Base interactions energy: -495.722 where: short stacking energy: -217.919 Base-Backbone interact. energy: -1.627 local terms energy: -221.103827 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -723.137542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.137542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.137542 (E_RNA) where: Base-Base interactions energy: -493.554 where: short stacking energy: -214.914 Base-Backbone interact. energy: -0.377 local terms energy: -229.206593 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -695.947599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.947599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.947599 (E_RNA) where: Base-Base interactions energy: -479.629 where: short stacking energy: -214.088 Base-Backbone interact. energy: -1.609 local terms energy: -214.709389 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -610.085858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.085858 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -175.178 Base-Backbone interact. energy: 1.461 local terms energy: -189.196832 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -541.652043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.652043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.652043 (E_RNA) where: Base-Base interactions energy: -360.635 where: short stacking energy: -165.480 Base-Backbone interact. energy: -1.837 local terms energy: -179.179709 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -546.054903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.054903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.054903 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -163.030 Base-Backbone interact. energy: 1.208 local terms energy: -171.452574 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -379.201749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.201749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.201749 (E_RNA) where: Base-Base interactions energy: -214.275 where: short stacking energy: -113.837 Base-Backbone interact. energy: 0.522 local terms energy: -165.448184 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -343.859228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.859228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.859228 (E_RNA) where: Base-Base interactions energy: -192.691 where: short stacking energy: -98.323 Base-Backbone interact. energy: 2.371 local terms energy: -153.538920 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -15.195 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: 209 Temperature: 1.350000 Total energy: -235.807949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.807949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.807949 (E_RNA) where: Base-Base interactions energy: -116.895 where: short stacking energy: -82.831 Base-Backbone interact. energy: 1.371 local terms energy: -120.283478 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -765.337147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.337147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.337147 (E_RNA) where: Base-Base interactions energy: -520.859 where: short stacking energy: -227.213 Base-Backbone interact. energy: -2.293 local terms energy: -242.185179 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -68.719 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -725.747618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.747618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.747618 (E_RNA) where: Base-Base interactions energy: -492.860 where: short stacking energy: -222.034 Base-Backbone interact. energy: -0.940 local terms energy: -231.947326 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -60.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -722.166753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.166753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.166753 (E_RNA) where: Base-Base interactions energy: -491.251 where: short stacking energy: -213.434 Base-Backbone interact. energy: -1.161 local terms energy: -229.755345 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -66.202 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -695.787839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.787839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.787839 (E_RNA) where: Base-Base interactions energy: -486.007 where: short stacking energy: -210.797 Base-Backbone interact. energy: -0.084 local terms energy: -209.696022 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -58.820 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: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -575.564381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.564381 (E_RNA) where: Base-Base interactions energy: -367.712 where: short stacking energy: -181.952 Base-Backbone interact. energy: -0.810 local terms energy: -207.042139 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -581.294102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.294102 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -172.838 Base-Backbone interact. energy: 3.033 local terms energy: -187.502189 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -597.183612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.183612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183612 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -174.898 Base-Backbone interact. energy: -1.096 local terms energy: -190.797971 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -45.380 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -394.747348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.747348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.747348 (E_RNA) where: Base-Base interactions energy: -252.525 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.989 local terms energy: -141.233781 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -21.909 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: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -367.238542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.238542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.238542 (E_RNA) where: Base-Base interactions energy: -199.516 where: short stacking energy: -120.381 Base-Backbone interact. energy: -1.033 local terms energy: -166.689047 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -183.321951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.321951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.321951 (E_RNA) where: Base-Base interactions energy: -69.911 where: short stacking energy: -68.123 Base-Backbone interact. energy: 1.008 local terms energy: -114.418788 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -754.817269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.817269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.817269 (E_RNA) where: Base-Base interactions energy: -521.727 where: short stacking energy: -235.636 Base-Backbone interact. energy: -1.058 local terms energy: -232.032237 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -66.161 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: 211 Temperature: 0.950000 Total energy: -733.450092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.450092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.450092 (E_RNA) where: Base-Base interactions energy: -494.276 where: short stacking energy: -229.068 Base-Backbone interact. energy: -1.425 local terms energy: -237.748711 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -71.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -701.406196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.406196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.406196 (E_RNA) where: Base-Base interactions energy: -471.718 where: short stacking energy: -219.193 Base-Backbone interact. energy: -1.446 local terms energy: -228.241991 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -65.625 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -705.346862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.346862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.346862 (E_RNA) where: Base-Base interactions energy: -494.395 where: short stacking energy: -213.169 Base-Backbone interact. energy: -1.163 local terms energy: -209.788803 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -557.850736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850736 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -167.172 Base-Backbone interact. energy: 2.004 local terms energy: -183.196785 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -603.489244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.489244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.489244 (E_RNA) where: Base-Base interactions energy: -402.471 where: short stacking energy: -184.785 Base-Backbone interact. energy: -0.902 local terms energy: -200.116618 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -534.809516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.809516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.809516 (E_RNA) where: Base-Base interactions energy: -357.685 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.067 local terms energy: -177.057673 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -393.065170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.065170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.065170 (E_RNA) where: Base-Base interactions energy: -240.149 where: short stacking energy: -117.003 Base-Backbone interact. energy: -0.454 local terms energy: -152.462770 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -21.257 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: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -378.715233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.715233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.715233 (E_RNA) where: Base-Base interactions energy: -220.896 where: short stacking energy: -100.155 Base-Backbone interact. energy: -0.768 local terms energy: -157.051685 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -17.403 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: 211 Temperature: 1.350000 Total energy: -187.597819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.597819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.597819 (E_RNA) where: Base-Base interactions energy: -76.371 where: short stacking energy: -61.953 Base-Backbone interact. energy: -1.021 local terms energy: -110.206423 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -743.003336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.003336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.003336 (E_RNA) where: Base-Base interactions energy: -508.597 where: short stacking energy: -234.824 Base-Backbone interact. energy: -0.670 local terms energy: -233.736668 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -67.053 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: 212 Temperature: 0.950000 Total energy: -741.547955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.547955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.547955 (E_RNA) where: Base-Base interactions energy: -507.271 where: short stacking energy: -222.791 Base-Backbone interact. energy: -0.711 local terms energy: -233.565013 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -65.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -694.196077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.196077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.196077 (E_RNA) where: Base-Base interactions energy: -473.892 where: short stacking energy: -198.697 Base-Backbone interact. energy: -1.163 local terms energy: -219.141052 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -700.852313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.852313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.852313 (E_RNA) where: Base-Base interactions energy: -478.184 where: short stacking energy: -209.725 Base-Backbone interact. energy: -2.094 local terms energy: -220.574910 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -68.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -669.584936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.584936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.584936 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -203.874 Base-Backbone interact. energy: -0.128 local terms energy: -222.388691 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -57.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -594.987003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.987003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987003 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -184.492 Base-Backbone interact. energy: -0.868 local terms energy: -189.387806 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -551.128089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.128089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128089 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -165.011 Base-Backbone interact. energy: -1.931 local terms energy: -157.448820 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -33.907 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: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -367.174397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.174397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.174397 (E_RNA) where: Base-Base interactions energy: -225.447 where: short stacking energy: -120.290 Base-Backbone interact. energy: 6.304 local terms energy: -148.031237 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -389.631976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.631976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.631976 (E_RNA) where: Base-Base interactions energy: -247.107 where: short stacking energy: -132.966 Base-Backbone interact. energy: 0.321 local terms energy: -142.846695 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.859 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -210.356052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.356052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.356052 (E_RNA) where: Base-Base interactions energy: -88.838 where: short stacking energy: -69.384 Base-Backbone interact. energy: 1.862 local terms energy: -123.380002 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -8.329 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: 213 Temperature: 0.900000 Total energy: -742.871212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.871212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.871212 (E_RNA) where: Base-Base interactions energy: -489.298 where: short stacking energy: -220.582 Base-Backbone interact. energy: -1.818 local terms energy: -251.755522 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -69.431 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -747.630054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.630054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.630054 (E_RNA) where: Base-Base interactions energy: -517.431 where: short stacking energy: -226.586 Base-Backbone interact. energy: -1.220 local terms energy: -228.979227 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -701.652663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.652663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.652663 (E_RNA) where: Base-Base interactions energy: -497.813 where: short stacking energy: -212.436 Base-Backbone interact. energy: 3.290 local terms energy: -207.129616 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -702.659305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.659305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.659305 (E_RNA) where: Base-Base interactions energy: -479.536 where: short stacking energy: -214.021 Base-Backbone interact. energy: -0.133 local terms energy: -222.990271 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -635.057853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.057853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.057853 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.909 local terms energy: -208.144391 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -557.947622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.947622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.947622 (E_RNA) where: Base-Base interactions energy: -360.488 where: short stacking energy: -183.478 Base-Backbone interact. energy: -1.282 local terms energy: -196.177960 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -53.961 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: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -558.989739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.989739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989739 (E_RNA) where: Base-Base interactions energy: -380.869 where: short stacking energy: -170.674 Base-Backbone interact. energy: -1.077 local terms energy: -177.043603 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -400.941864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.941864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.941864 (E_RNA) where: Base-Base interactions energy: -241.440 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.977 local terms energy: -158.524655 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -18.356 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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -403.895097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.895097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.895097 (E_RNA) where: Base-Base interactions energy: -247.842 where: short stacking energy: -119.497 Base-Backbone interact. energy: 0.276 local terms energy: -156.328219 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -22.788 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -193.390877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.390877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.390877 (E_RNA) where: Base-Base interactions energy: -63.772 where: short stacking energy: -56.034 Base-Backbone interact. energy: -0.510 local terms energy: -129.108874 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: 3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -757.641998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.641998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.641998 (E_RNA) where: Base-Base interactions energy: -518.154 where: short stacking energy: -222.796 Base-Backbone interact. energy: -1.338 local terms energy: -238.149564 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -737.476397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.476397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.476397 (E_RNA) where: Base-Base interactions energy: -503.031 where: short stacking energy: -234.738 Base-Backbone interact. energy: -1.081 local terms energy: -233.364520 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -69.041 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: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -706.870353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.870353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.870353 (E_RNA) where: Base-Base interactions energy: -474.418 where: short stacking energy: -205.280 Base-Backbone interact. energy: -0.437 local terms energy: -232.015571 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -679.691882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.691882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.691882 (E_RNA) where: Base-Base interactions energy: -479.966 where: short stacking energy: -193.913 Base-Backbone interact. energy: -0.317 local terms energy: -199.408188 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -45.709 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -657.778519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.778519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.778519 (E_RNA) where: Base-Base interactions energy: -437.114 where: short stacking energy: -193.050 Base-Backbone interact. energy: -1.074 local terms energy: -219.589996 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -62.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -542.055213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.055213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.055213 (E_RNA) where: Base-Base interactions energy: -365.355 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.953 local terms energy: -175.747407 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -564.336167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.336167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.336167 (E_RNA) where: Base-Base interactions energy: -384.598 where: short stacking energy: -173.416 Base-Backbone interact. energy: -1.027 local terms energy: -178.710950 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -375.178799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.178799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.178799 (E_RNA) where: Base-Base interactions energy: -212.088 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.631 local terms energy: -162.459160 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -12.286 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: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -387.932528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.932528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.932528 (E_RNA) where: Base-Base interactions energy: -235.264 where: short stacking energy: -107.909 Base-Backbone interact. energy: -2.002 local terms energy: -150.665698 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -18.551 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: 214 Temperature: 1.350000 Total energy: -199.450903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.450903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.450903 (E_RNA) where: Base-Base interactions energy: -59.405 where: short stacking energy: -55.871 Base-Backbone interact. energy: -0.276 local terms energy: -139.770524 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: 0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -765.355177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.355177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.355177 (E_RNA) where: Base-Base interactions energy: -535.417 where: short stacking energy: -231.877 Base-Backbone interact. energy: -1.331 local terms energy: -228.607050 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -67.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -737.196122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.196122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.196122 (E_RNA) where: Base-Base interactions energy: -509.237 where: short stacking energy: -225.696 Base-Backbone interact. energy: -0.799 local terms energy: -227.160169 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -705.110484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.110484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.110484 (E_RNA) where: Base-Base interactions energy: -478.448 where: short stacking energy: -201.460 Base-Backbone interact. energy: 0.504 local terms energy: -227.165567 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -60.573 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: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -691.301572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.301572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.301572 (E_RNA) where: Base-Base interactions energy: -493.787 where: short stacking energy: -203.991 Base-Backbone interact. energy: 1.357 local terms energy: -198.871955 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -636.737434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.737434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.737434 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -192.990 Base-Backbone interact. energy: 0.040 local terms energy: -211.227834 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -549.174257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.174257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.174257 (E_RNA) where: Base-Base interactions energy: -346.348 where: short stacking energy: -172.421 Base-Backbone interact. energy: 0.593 local terms energy: -203.418996 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -569.101729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.101729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.101729 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -167.685 Base-Backbone interact. energy: -1.009 local terms energy: -178.729263 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -35.269 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -360.857837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.857837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.857837 (E_RNA) where: Base-Base interactions energy: -214.827 where: short stacking energy: -112.711 Base-Backbone interact. energy: 1.354 local terms energy: -147.385244 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -24.278 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -378.463319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.463319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.463319 (E_RNA) where: Base-Base interactions energy: -236.799 where: short stacking energy: -119.784 Base-Backbone interact. energy: -0.530 local terms energy: -141.134331 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -200.447569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.447569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.447569 (E_RNA) where: Base-Base interactions energy: -77.494 where: short stacking energy: -50.399 Base-Backbone interact. energy: -0.531 local terms energy: -122.422710 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -17.516 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: 216 Temperature: 0.900000 Total energy: -761.084730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.084730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.084730 (E_RNA) where: Base-Base interactions energy: -526.520 where: short stacking energy: -231.625 Base-Backbone interact. energy: -0.191 local terms energy: -234.373770 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -729.111663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.111663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.111663 (E_RNA) where: Base-Base interactions energy: -514.452 where: short stacking energy: -229.091 Base-Backbone interact. energy: -0.189 local terms energy: -214.470262 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -63.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -695.337717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.337717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.337717 (E_RNA) where: Base-Base interactions energy: -469.183 where: short stacking energy: -209.249 Base-Backbone interact. energy: -1.389 local terms energy: -224.766252 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -59.299 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: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -694.249642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.249642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.249642 (E_RNA) where: Base-Base interactions energy: -485.010 where: short stacking energy: -208.117 Base-Backbone interact. energy: -0.188 local terms energy: -209.051238 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -57.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -646.316503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.316503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.316503 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -190.982 Base-Backbone interact. energy: -1.560 local terms energy: -205.587325 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -55.150 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -534.756770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.756770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.756770 (E_RNA) where: Base-Base interactions energy: -356.535 where: short stacking energy: -169.281 Base-Backbone interact. energy: 0.701 local terms energy: -178.922783 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -577.678089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.678089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.678089 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.870 local terms energy: -187.729397 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -34.669 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -404.318576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.318576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.318576 (E_RNA) where: Base-Base interactions energy: -241.623 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.719 local terms energy: -161.976581 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -370.832597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.832597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.832597 (E_RNA) where: Base-Base interactions energy: -219.318 where: short stacking energy: -113.623 Base-Backbone interact. energy: -2.227 local terms energy: -149.287044 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -21.021 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: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -211.976179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.976179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.976179 (E_RNA) where: Base-Base interactions energy: -75.173 where: short stacking energy: -65.839 Base-Backbone interact. energy: -0.020 local terms energy: -136.782554 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -765.282055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.282055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.282055 (E_RNA) where: Base-Base interactions energy: -532.229 where: short stacking energy: -222.016 Base-Backbone interact. energy: -0.402 local terms energy: -232.650315 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -62.020 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -728.257142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.257142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.257142 (E_RNA) where: Base-Base interactions energy: -512.529 where: short stacking energy: -213.755 Base-Backbone interact. energy: -1.870 local terms energy: -213.857342 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -695.534676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.534676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.534676 (E_RNA) where: Base-Base interactions energy: -487.028 where: short stacking energy: -201.202 Base-Backbone interact. energy: -1.065 local terms energy: -207.441756 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -689.227835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.227835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.227835 (E_RNA) where: Base-Base interactions energy: -465.032 where: short stacking energy: -208.163 Base-Backbone interact. energy: -0.360 local terms energy: -223.835605 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -635.254093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.254093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.254093 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -181.983 Base-Backbone interact. energy: -2.287 local terms energy: -200.187495 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.303 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: 217 Temperature: 1.150000 Total energy: -567.397662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.397662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.397662 (E_RNA) where: Base-Base interactions energy: -380.778 where: short stacking energy: -176.251 Base-Backbone interact. energy: 1.420 local terms energy: -188.040039 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -528.757073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.757073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.757073 (E_RNA) where: Base-Base interactions energy: -341.505 where: short stacking energy: -148.812 Base-Backbone interact. energy: -1.836 local terms energy: -185.416243 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -347.781840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.781840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.781840 (E_RNA) where: Base-Base interactions energy: -204.393 where: short stacking energy: -113.712 Base-Backbone interact. energy: 0.304 local terms energy: -143.692991 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -22.257 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: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -388.233999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.233999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.233999 (E_RNA) where: Base-Base interactions energy: -236.263 where: short stacking energy: -112.486 Base-Backbone interact. energy: -0.494 local terms energy: -151.477284 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -225.088732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.088732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.088732 (E_RNA) where: Base-Base interactions energy: -96.128 where: short stacking energy: -88.271 Base-Backbone interact. energy: -1.190 local terms energy: -127.771095 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -750.108707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.108707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.108707 (E_RNA) where: Base-Base interactions energy: -518.705 where: short stacking energy: -225.574 Base-Backbone interact. energy: -0.042 local terms energy: -231.361896 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -740.465538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.465538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.465538 (E_RNA) where: Base-Base interactions energy: -502.004 where: short stacking energy: -211.406 Base-Backbone interact. energy: -0.219 local terms energy: -238.242112 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -67.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -688.184606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.184606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.184606 (E_RNA) where: Base-Base interactions energy: -473.396 where: short stacking energy: -197.384 Base-Backbone interact. energy: -1.305 local terms energy: -213.483692 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -670.461861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.461861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.461861 (E_RNA) where: Base-Base interactions energy: -464.729 where: short stacking energy: -209.886 Base-Backbone interact. energy: -1.669 local terms energy: -204.064502 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -55.662 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: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -628.260738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.260738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.260738 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -176.513 Base-Backbone interact. energy: -1.384 local terms energy: -196.620253 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -572.225779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.225779 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -173.145 Base-Backbone interact. energy: 1.283 local terms energy: -193.366928 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -542.259956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.259956 (E_RNA) where: Base-Base interactions energy: -342.245 where: short stacking energy: -156.335 Base-Backbone interact. energy: -1.097 local terms energy: -198.917950 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -329.934912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.934912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.934912 (E_RNA) where: Base-Base interactions energy: -185.876 where: short stacking energy: -97.778 Base-Backbone interact. energy: 1.006 local terms energy: -145.065105 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -12.794 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -353.952823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.952823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.952823 (E_RNA) where: Base-Base interactions energy: -222.245 where: short stacking energy: -113.115 Base-Backbone interact. energy: -0.302 local terms energy: -131.405539 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -16.949 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -202.196237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.196237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.196237 (E_RNA) where: Base-Base interactions energy: -73.581 where: short stacking energy: -53.944 Base-Backbone interact. energy: -0.896 local terms energy: -127.718906 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: 2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -750.357068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.357068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.357068 (E_RNA) where: Base-Base interactions energy: -535.189 where: short stacking energy: -216.054 Base-Backbone interact. energy: -1.820 local terms energy: -213.348379 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -736.819383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.819383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.819383 (E_RNA) where: Base-Base interactions energy: -509.985 where: short stacking energy: -205.803 Base-Backbone interact. energy: -1.711 local terms energy: -225.123765 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -64.752 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -695.488083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.488083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.488083 (E_RNA) where: Base-Base interactions energy: -474.619 where: short stacking energy: -199.344 Base-Backbone interact. energy: -1.061 local terms energy: -219.808014 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -694.288664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.288664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.288664 (E_RNA) where: Base-Base interactions energy: -486.227 where: short stacking energy: -211.858 Base-Backbone interact. energy: -0.964 local terms energy: -207.097034 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -647.461070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.461070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.461070 (E_RNA) where: Base-Base interactions energy: -444.615 where: short stacking energy: -184.530 Base-Backbone interact. energy: 1.858 local terms energy: -204.703820 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -583.787159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.787159 (E_RNA) where: Base-Base interactions energy: -385.216 where: short stacking energy: -164.802 Base-Backbone interact. energy: -1.623 local terms energy: -196.948178 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -519.363189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.363189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.363189 (E_RNA) where: Base-Base interactions energy: -341.078 where: short stacking energy: -143.379 Base-Backbone interact. energy: 0.546 local terms energy: -178.830679 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -337.981454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.981454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.981454 (E_RNA) where: Base-Base interactions energy: -178.868 where: short stacking energy: -113.483 Base-Backbone interact. energy: 0.483 local terms energy: -159.596572 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -18.344 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -350.810000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.810000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.810000 (E_RNA) where: Base-Base interactions energy: -197.515 where: short stacking energy: -90.583 Base-Backbone interact. energy: -0.695 local terms energy: -152.599510 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -250.071301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.071301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.071301 (E_RNA) where: Base-Base interactions energy: -129.216 where: short stacking energy: -73.577 Base-Backbone interact. energy: -1.259 local terms energy: -119.595865 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -740.221929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.221929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.221929 (E_RNA) where: Base-Base interactions energy: -514.098 where: short stacking energy: -208.124 Base-Backbone interact. energy: -1.071 local terms energy: -225.053920 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -746.516293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.516293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.516293 (E_RNA) where: Base-Base interactions energy: -516.297 where: short stacking energy: -214.478 Base-Backbone interact. energy: -1.534 local terms energy: -228.685011 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -66.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -716.588667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.588667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.588667 (E_RNA) where: Base-Base interactions energy: -498.218 where: short stacking energy: -207.931 Base-Backbone interact. energy: 0.633 local terms energy: -219.003383 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -679.821374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.821374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.821374 (E_RNA) where: Base-Base interactions energy: -469.980 where: short stacking energy: -200.955 Base-Backbone interact. energy: -1.111 local terms energy: -208.730120 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -57.685 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -646.432546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.432546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.432546 (E_RNA) where: Base-Base interactions energy: -429.564 where: short stacking energy: -205.329 Base-Backbone interact. energy: -0.898 local terms energy: -215.970267 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -57.333 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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -610.538363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.538363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.538363 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -187.354 Base-Backbone interact. energy: -0.281 local terms energy: -185.485755 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -44.642 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: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -550.393749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393749 (E_RNA) where: Base-Base interactions energy: -357.191 where: short stacking energy: -149.339 Base-Backbone interact. energy: -1.194 local terms energy: -192.008758 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -311.748762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.748762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.748762 (E_RNA) where: Base-Base interactions energy: -168.986 where: short stacking energy: -103.244 Base-Backbone interact. energy: -0.859 local terms energy: -141.903730 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -17.115 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: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -355.803750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.803750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.803750 (E_RNA) where: Base-Base interactions energy: -212.719 where: short stacking energy: -108.358 Base-Backbone interact. energy: -2.084 local terms energy: -141.001439 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -18.505 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: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -212.841693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.841693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.841693 (E_RNA) where: Base-Base interactions energy: -78.749 where: short stacking energy: -60.209 Base-Backbone interact. energy: -0.670 local terms energy: -133.422831 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -751.817519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.817519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.817519 (E_RNA) where: Base-Base interactions energy: -527.161 where: short stacking energy: -221.997 Base-Backbone interact. energy: 0.036 local terms energy: -224.692685 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -64.428 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: 221 Temperature: 0.950000 Total energy: -746.927549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.927549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.927549 (E_RNA) where: Base-Base interactions energy: -513.407 where: short stacking energy: -211.524 Base-Backbone interact. energy: -3.422 local terms energy: -230.098767 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -62.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -713.949413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.949413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.949413 (E_RNA) where: Base-Base interactions energy: -491.111 where: short stacking energy: -202.872 Base-Backbone interact. energy: -2.296 local terms energy: -220.542395 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -679.627376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.627376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.627376 (E_RNA) where: Base-Base interactions energy: -464.300 where: short stacking energy: -206.481 Base-Backbone interact. energy: -0.977 local terms energy: -214.350198 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -60.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -656.694436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.694436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.694436 (E_RNA) where: Base-Base interactions energy: -452.393 where: short stacking energy: -190.879 Base-Backbone interact. energy: 0.526 local terms energy: -204.827687 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -584.795269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.795269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.795269 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.526 local terms energy: -193.413205 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -43.302 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: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -546.109978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.109978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.109978 (E_RNA) where: Base-Base interactions energy: -368.466 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.669 local terms energy: -176.974787 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -412.452621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.452621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.452621 (E_RNA) where: Base-Base interactions energy: -237.200 where: short stacking energy: -117.918 Base-Backbone interact. energy: 0.633 local terms energy: -175.885636 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -28.174 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -331.102424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.102424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.102424 (E_RNA) where: Base-Base interactions energy: -186.182 where: short stacking energy: -88.532 Base-Backbone interact. energy: -1.133 local terms energy: -143.787550 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -210.288725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.288725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.288725 (E_RNA) where: Base-Base interactions energy: -83.876 where: short stacking energy: -62.737 Base-Backbone interact. energy: 2.655 local terms energy: -129.068120 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: 4.520 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: 222 Temperature: 0.900000 Total energy: -736.344774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.344774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.344774 (E_RNA) where: Base-Base interactions energy: -512.849 where: short stacking energy: -220.449 Base-Backbone interact. energy: -0.312 local terms energy: -223.183886 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -62.101 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -744.709442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.709442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.709442 (E_RNA) where: Base-Base interactions energy: -521.538 where: short stacking energy: -222.492 Base-Backbone interact. energy: -1.810 local terms energy: -221.361308 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -69.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -714.605452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.605452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.605452 (E_RNA) where: Base-Base interactions energy: -499.640 where: short stacking energy: -218.290 Base-Backbone interact. energy: -1.143 local terms energy: -213.821831 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -682.044336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.044336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.044336 (E_RNA) where: Base-Base interactions energy: -472.654 where: short stacking energy: -211.545 Base-Backbone interact. energy: -1.009 local terms energy: -208.380599 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -613.553645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.553645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.553645 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -183.282 Base-Backbone interact. energy: 2.501 local terms energy: -203.073926 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -596.169547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.169547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.169547 (E_RNA) where: Base-Base interactions energy: -402.789 where: short stacking energy: -167.329 Base-Backbone interact. energy: -1.029 local terms energy: -192.351709 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.258 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: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -534.227635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.227635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.227635 (E_RNA) where: Base-Base interactions energy: -366.118 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.889 local terms energy: -167.220618 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -37.741 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -455.505121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.505121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.505121 (E_RNA) where: Base-Base interactions energy: -278.064 where: short stacking energy: -142.840 Base-Backbone interact. energy: 2.872 local terms energy: -180.313151 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -362.217887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.217887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.217887 (E_RNA) where: Base-Base interactions energy: -202.976 where: short stacking energy: -97.348 Base-Backbone interact. energy: 0.488 local terms energy: -159.729522 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -194.823891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.823891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.823891 (E_RNA) where: Base-Base interactions energy: -72.118 where: short stacking energy: -59.528 Base-Backbone interact. energy: 0.328 local terms energy: -123.034107 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.741 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: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -761.077464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.077464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.077464 (E_RNA) where: Base-Base interactions energy: -525.921 where: short stacking energy: -228.764 Base-Backbone interact. energy: -0.914 local terms energy: -234.242554 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -70.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -741.207291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.207291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.207291 (E_RNA) where: Base-Base interactions energy: -512.357 where: short stacking energy: -232.122 Base-Backbone interact. energy: -1.085 local terms energy: -227.764689 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -709.537788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.537788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.537788 (E_RNA) where: Base-Base interactions energy: -492.472 where: short stacking energy: -220.458 Base-Backbone interact. energy: 0.172 local terms energy: -217.237724 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -691.557864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.557864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.557864 (E_RNA) where: Base-Base interactions energy: -475.271 where: short stacking energy: -198.768 Base-Backbone interact. energy: -1.022 local terms energy: -215.264871 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -598.843733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.843733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843733 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -178.500 Base-Backbone interact. energy: 0.882 local terms energy: -195.536630 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -45.528 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: 223 Temperature: 1.150000 Total energy: -545.625774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.625774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.625774 (E_RNA) where: Base-Base interactions energy: -349.999 where: short stacking energy: -148.539 Base-Backbone interact. energy: -1.354 local terms energy: -194.273068 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -551.701814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.701814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.701814 (E_RNA) where: Base-Base interactions energy: -368.105 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.524 local terms energy: -183.072858 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -418.224673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.224673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.224673 (E_RNA) where: Base-Base interactions energy: -259.560 where: short stacking energy: -133.160 Base-Backbone interact. energy: -0.296 local terms energy: -158.368745 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -22.066 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: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -358.989385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.989385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.989385 (E_RNA) where: Base-Base interactions energy: -229.665 where: short stacking energy: -100.742 Base-Backbone interact. energy: -1.063 local terms energy: -128.261868 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -10.986 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: 223 Temperature: 1.350000 Total energy: -197.939626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.939626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.939626 (E_RNA) where: Base-Base interactions energy: -67.674 where: short stacking energy: -59.973 Base-Backbone interact. energy: 1.658 local terms energy: -131.923634 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -759.628621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.628621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.628621 (E_RNA) where: Base-Base interactions energy: -527.387 where: short stacking energy: -233.512 Base-Backbone interact. energy: -0.482 local terms energy: -231.760046 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -64.854 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -742.777100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.777100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.777100 (E_RNA) where: Base-Base interactions energy: -525.063 where: short stacking energy: -230.048 Base-Backbone interact. energy: -1.147 local terms energy: -216.567729 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -65.767 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -727.201829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.201829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.201829 (E_RNA) where: Base-Base interactions energy: -491.557 where: short stacking energy: -217.796 Base-Backbone interact. energy: 0.745 local terms energy: -236.390283 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -689.111218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.111218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.111218 (E_RNA) where: Base-Base interactions energy: -463.301 where: short stacking energy: -199.721 Base-Backbone interact. energy: -1.727 local terms energy: -224.083269 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -590.311717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.311717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.311717 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -173.897 Base-Backbone interact. energy: -0.396 local terms energy: -198.939553 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -523.079831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.079831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.079831 (E_RNA) where: Base-Base interactions energy: -325.915 where: short stacking energy: -158.846 Base-Backbone interact. energy: -1.552 local terms energy: -195.612807 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -557.886068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.886068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886068 (E_RNA) where: Base-Base interactions energy: -362.845 where: short stacking energy: -167.776 Base-Backbone interact. energy: -1.126 local terms energy: -193.914800 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -440.684764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.684764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.684764 (E_RNA) where: Base-Base interactions energy: -274.574 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.315 local terms energy: -165.795943 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -353.359778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.359778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.359778 (E_RNA) where: Base-Base interactions energy: -204.510 where: short stacking energy: -101.240 Base-Backbone interact. energy: 0.052 local terms energy: -148.901738 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -200.567380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.567380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.567380 (E_RNA) where: Base-Base interactions energy: -96.228 where: short stacking energy: -59.259 Base-Backbone interact. energy: 0.203 local terms energy: -104.542734 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -11.205 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -764.693732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.693732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.693732 (E_RNA) where: Base-Base interactions energy: -527.215 where: short stacking energy: -234.727 Base-Backbone interact. energy: -2.650 local terms energy: -234.828748 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -66.391 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -736.258654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.258654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.258654 (E_RNA) where: Base-Base interactions energy: -501.457 where: short stacking energy: -212.550 Base-Backbone interact. energy: -0.836 local terms energy: -233.965494 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -67.337 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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -715.764593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.764593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.764593 (E_RNA) where: Base-Base interactions energy: -487.800 where: short stacking energy: -205.441 Base-Backbone interact. energy: 0.290 local terms energy: -228.254072 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -65.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -691.704292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.704292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.704292 (E_RNA) where: Base-Base interactions energy: -469.771 where: short stacking energy: -201.687 Base-Backbone interact. energy: -2.348 local terms energy: -219.585691 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -59.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -605.675615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.675615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675615 (E_RNA) where: Base-Base interactions energy: -383.454 where: short stacking energy: -180.905 Base-Backbone interact. energy: -0.056 local terms energy: -222.166132 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -555.126678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.126678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.126678 (E_RNA) where: Base-Base interactions energy: -362.316 where: short stacking energy: -175.011 Base-Backbone interact. energy: -1.006 local terms energy: -191.804166 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -476.430378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.430378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.430378 (E_RNA) where: Base-Base interactions energy: -316.034 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.339 local terms energy: -160.057348 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -407.185233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.185233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.185233 (E_RNA) where: Base-Base interactions energy: -247.890 where: short stacking energy: -122.901 Base-Backbone interact. energy: -3.003 local terms energy: -156.292672 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -381.022844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.022844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.022844 (E_RNA) where: Base-Base interactions energy: -252.774 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.435 local terms energy: -127.814095 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -207.762825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.762825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.762825 (E_RNA) where: Base-Base interactions energy: -92.090 where: short stacking energy: -52.658 Base-Backbone interact. energy: 0.990 local terms energy: -116.662779 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -22.654 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -767.568667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.568667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.568667 (E_RNA) where: Base-Base interactions energy: -524.020 where: short stacking energy: -216.529 Base-Backbone interact. energy: 0.119 local terms energy: -243.667893 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -728.058373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.058373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.058373 (E_RNA) where: Base-Base interactions energy: -495.152 where: short stacking energy: -201.032 Base-Backbone interact. energy: -1.482 local terms energy: -231.423904 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -63.752 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -705.230502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.230502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.230502 (E_RNA) where: Base-Base interactions energy: -487.770 where: short stacking energy: -202.554 Base-Backbone interact. energy: -0.747 local terms energy: -216.712736 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -706.866324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.866324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.866324 (E_RNA) where: Base-Base interactions energy: -492.408 where: short stacking energy: -203.771 Base-Backbone interact. energy: 0.443 local terms energy: -214.901131 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -601.300068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.300068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.300068 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -182.542 Base-Backbone interact. energy: 1.439 local terms energy: -197.211353 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -557.498432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.498432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.498432 (E_RNA) where: Base-Base interactions energy: -375.667 where: short stacking energy: -178.818 Base-Backbone interact. energy: 0.944 local terms energy: -182.774977 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -42.611 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: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -506.815390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.815390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.815390 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -152.325 Base-Backbone interact. energy: -1.252 local terms energy: -176.398817 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -389.826032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.826032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.826032 (E_RNA) where: Base-Base interactions energy: -244.888 where: short stacking energy: -109.239 Base-Backbone interact. energy: 5.588 local terms energy: -150.525400 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -411.322500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.322500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.322500 (E_RNA) where: Base-Base interactions energy: -258.574 where: short stacking energy: -117.700 Base-Backbone interact. energy: 0.986 local terms energy: -153.734695 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -207.783282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.783282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.783282 (E_RNA) where: Base-Base interactions energy: -94.210 where: short stacking energy: -65.766 Base-Backbone interact. energy: 0.064 local terms energy: -113.637169 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -2.196 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: 227 Temperature: 0.900000 Total energy: -788.259005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.259005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.259005 (E_RNA) where: Base-Base interactions energy: -543.557 where: short stacking energy: -224.442 Base-Backbone interact. energy: -1.393 local terms energy: -243.308886 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -63.069 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -736.757746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.757746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.757746 (E_RNA) where: Base-Base interactions energy: -513.849 where: short stacking energy: -211.494 Base-Backbone interact. energy: 1.107 local terms energy: -224.015680 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -729.040955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.040955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.040955 (E_RNA) where: Base-Base interactions energy: -496.710 where: short stacking energy: -217.781 Base-Backbone interact. energy: -0.108 local terms energy: -232.222773 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -686.184278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.184278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.184278 (E_RNA) where: Base-Base interactions energy: -467.683 where: short stacking energy: -207.555 Base-Backbone interact. energy: -0.014 local terms energy: -218.487136 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -58.769 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -615.952623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.952623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.952623 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -203.532 Base-Backbone interact. energy: -0.709 local terms energy: -207.817091 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -533.584528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.584528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.584528 (E_RNA) where: Base-Base interactions energy: -358.293 where: short stacking energy: -165.834 Base-Backbone interact. energy: 0.690 local terms energy: -175.981736 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.174 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: 227 Temperature: 1.200000 Total energy: -549.761855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.761855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.761855 (E_RNA) where: Base-Base interactions energy: -363.999 where: short stacking energy: -175.377 Base-Backbone interact. energy: 0.457 local terms energy: -186.219834 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -363.684007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.684007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.684007 (E_RNA) where: Base-Base interactions energy: -223.881 where: short stacking energy: -102.555 Base-Backbone interact. energy: 0.981 local terms energy: -140.783578 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -17.629 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -391.910884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.910884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.910884 (E_RNA) where: Base-Base interactions energy: -234.621 where: short stacking energy: -128.588 Base-Backbone interact. energy: -1.329 local terms energy: -155.960471 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -189.937164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.937164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.937164 (E_RNA) where: Base-Base interactions energy: -77.814 where: short stacking energy: -53.939 Base-Backbone interact. energy: 0.349 local terms energy: -112.472004 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: 10.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -776.059133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.059133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.059133 (E_RNA) where: Base-Base interactions energy: -543.280 where: short stacking energy: -215.993 Base-Backbone interact. energy: -2.291 local terms energy: -230.487968 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -65.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -741.034964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.034964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.034964 (E_RNA) where: Base-Base interactions energy: -498.517 where: short stacking energy: -207.564 Base-Backbone interact. energy: -2.017 local terms energy: -240.500872 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -703.293557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.293557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.293557 (E_RNA) where: Base-Base interactions energy: -481.808 where: short stacking energy: -220.147 Base-Backbone interact. energy: -1.868 local terms energy: -219.617140 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -57.863 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -694.103446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.103446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.103446 (E_RNA) where: Base-Base interactions energy: -477.944 where: short stacking energy: -193.510 Base-Backbone interact. energy: -2.390 local terms energy: -213.768708 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -52.374 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -615.187483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.187483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.187483 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -194.806 Base-Backbone interact. energy: -1.133 local terms energy: -201.173811 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -50.818 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: 228 Temperature: 1.150000 Total energy: -546.988389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.988389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.988389 (E_RNA) where: Base-Base interactions energy: -351.126 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.918 local terms energy: -194.944130 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -572.807511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.807511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807511 (E_RNA) where: Base-Base interactions energy: -366.839 where: short stacking energy: -161.153 Base-Backbone interact. energy: -1.669 local terms energy: -204.299131 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -42.856 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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -364.808952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.808952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.808952 (E_RNA) where: Base-Base interactions energy: -220.541 where: short stacking energy: -119.530 Base-Backbone interact. energy: 1.331 local terms energy: -145.599124 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -403.326708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.326708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.326708 (E_RNA) where: Base-Base interactions energy: -245.198 where: short stacking energy: -112.515 Base-Backbone interact. energy: 2.664 local terms energy: -160.792848 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -194.050520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.050520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.050520 (E_RNA) where: Base-Base interactions energy: -81.830 where: short stacking energy: -72.854 Base-Backbone interact. energy: 3.689 local terms energy: -115.909111 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.672 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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -766.653971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.653971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.653971 (E_RNA) where: Base-Base interactions energy: -537.088 where: short stacking energy: -208.511 Base-Backbone interact. energy: -1.882 local terms energy: -227.684902 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -60.959 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: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -722.418114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.418114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.418114 (E_RNA) where: Base-Base interactions energy: -482.194 where: short stacking energy: -215.422 Base-Backbone interact. energy: -2.051 local terms energy: -238.172307 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -719.428534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.428534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.428534 (E_RNA) where: Base-Base interactions energy: -492.094 where: short stacking energy: -204.616 Base-Backbone interact. energy: -1.234 local terms energy: -226.100894 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -62.977 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -694.988050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.988050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.988050 (E_RNA) where: Base-Base interactions energy: -484.653 where: short stacking energy: -197.977 Base-Backbone interact. energy: -0.046 local terms energy: -210.288999 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -55.778 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -583.557613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557613 (E_RNA) where: Base-Base interactions energy: -389.677 where: short stacking energy: -177.389 Base-Backbone interact. energy: 0.092 local terms energy: -193.971965 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -591.570902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570902 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -186.050 Base-Backbone interact. energy: 0.482 local terms energy: -206.384288 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -56.447 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: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -551.536024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.536024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.536024 (E_RNA) where: Base-Base interactions energy: -360.715 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.055 local terms energy: -190.765913 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -389.606098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.606098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.606098 (E_RNA) where: Base-Base interactions energy: -236.688 where: short stacking energy: -121.092 Base-Backbone interact. energy: 2.831 local terms energy: -155.748901 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -374.672860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.672860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.672860 (E_RNA) where: Base-Base interactions energy: -222.016 where: short stacking energy: -124.567 Base-Backbone interact. energy: 0.633 local terms energy: -153.289598 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -24.340 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -185.794364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.794364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.794364 (E_RNA) where: Base-Base interactions energy: -68.877 where: short stacking energy: -65.069 Base-Backbone interact. energy: 2.113 local terms energy: -119.030430 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: 8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -769.265952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.265952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.265952 (E_RNA) where: Base-Base interactions energy: -530.409 where: short stacking energy: -214.282 Base-Backbone interact. energy: 0.848 local terms energy: -239.704996 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -732.122601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.122601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.122601 (E_RNA) where: Base-Base interactions energy: -481.751 where: short stacking energy: -205.863 Base-Backbone interact. energy: -1.656 local terms energy: -248.715675 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -64.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -706.432210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.432210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.432210 (E_RNA) where: Base-Base interactions energy: -486.331 where: short stacking energy: -209.486 Base-Backbone interact. energy: -1.181 local terms energy: -218.920406 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -57.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -722.757542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.757542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.757542 (E_RNA) where: Base-Base interactions energy: -489.891 where: short stacking energy: -208.258 Base-Backbone interact. energy: -0.613 local terms energy: -232.253587 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -585.820067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820067 (E_RNA) where: Base-Base interactions energy: -375.443 where: short stacking energy: -183.462 Base-Backbone interact. energy: -0.122 local terms energy: -210.255158 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -56.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -596.776891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.776891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.776891 (E_RNA) where: Base-Base interactions energy: -407.078 where: short stacking energy: -194.665 Base-Backbone interact. energy: -0.397 local terms energy: -189.301965 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.387 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -511.317631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.317631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.317631 (E_RNA) where: Base-Base interactions energy: -336.778 where: short stacking energy: -147.223 Base-Backbone interact. energy: 0.400 local terms energy: -174.939086 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -380.254347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.254347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.254347 (E_RNA) where: Base-Base interactions energy: -237.083 where: short stacking energy: -110.603 Base-Backbone interact. energy: 0.738 local terms energy: -143.909321 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -10.654 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -319.173271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.173271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.173271 (E_RNA) where: Base-Base interactions energy: -181.301 where: short stacking energy: -77.322 Base-Backbone interact. energy: -0.149 local terms energy: -137.722849 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -13.093 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -216.494979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.494979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.494979 (E_RNA) where: Base-Base interactions energy: -86.037 where: short stacking energy: -60.064 Base-Backbone interact. energy: -1.350 local terms energy: -129.108790 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: 1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -747.486922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.486922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.486922 (E_RNA) where: Base-Base interactions energy: -529.662 where: short stacking energy: -214.071 Base-Backbone interact. energy: -0.190 local terms energy: -217.634195 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -736.551619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.551619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.551619 (E_RNA) where: Base-Base interactions energy: -498.361 where: short stacking energy: -220.178 Base-Backbone interact. energy: -0.649 local terms energy: -237.541960 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -703.121518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.121518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.121518 (E_RNA) where: Base-Base interactions energy: -483.098 where: short stacking energy: -212.599 Base-Backbone interact. energy: -4.306 local terms energy: -215.717183 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -718.858775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.858775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.858775 (E_RNA) where: Base-Base interactions energy: -500.657 where: short stacking energy: -213.530 Base-Backbone interact. energy: 1.269 local terms energy: -219.470632 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -62.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -606.895847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.895847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.895847 (E_RNA) where: Base-Base interactions energy: -401.977 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.921 local terms energy: -203.997262 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -50.650 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: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -614.363459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.363459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.363459 (E_RNA) where: Base-Base interactions energy: -415.271 where: short stacking energy: -201.350 Base-Backbone interact. energy: -0.303 local terms energy: -198.789441 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -541.428695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.428695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.428695 (E_RNA) where: Base-Base interactions energy: -363.224 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.550 local terms energy: -177.654432 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -356.677013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.677013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.677013 (E_RNA) where: Base-Base interactions energy: -215.902 where: short stacking energy: -123.188 Base-Backbone interact. energy: 3.119 local terms energy: -143.894422 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -378.237622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.237622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.237622 (E_RNA) where: Base-Base interactions energy: -253.281 where: short stacking energy: -122.699 Base-Backbone interact. energy: -0.482 local terms energy: -124.474183 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -213.272351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.272351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.272351 (E_RNA) where: Base-Base interactions energy: -80.838 where: short stacking energy: -51.744 Base-Backbone interact. energy: 2.944 local terms energy: -135.377918 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -758.217307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.217307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.217307 (E_RNA) where: Base-Base interactions energy: -528.518 where: short stacking energy: -210.991 Base-Backbone interact. energy: -2.887 local terms energy: -226.812363 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -736.773596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.773596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.773596 (E_RNA) where: Base-Base interactions energy: -507.660 where: short stacking energy: -223.460 Base-Backbone interact. energy: -2.499 local terms energy: -226.614160 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -63.374 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: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -736.569494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.569494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.569494 (E_RNA) where: Base-Base interactions energy: -516.001 where: short stacking energy: -215.597 Base-Backbone interact. energy: -0.834 local terms energy: -219.734290 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -691.861203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.861203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.861203 (E_RNA) where: Base-Base interactions energy: -480.187 where: short stacking energy: -199.654 Base-Backbone interact. energy: -0.654 local terms energy: -211.020455 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -55.137 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: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -630.454899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.454899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.454899 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -187.246 Base-Backbone interact. energy: -0.676 local terms energy: -208.488462 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -600.163817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.163817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163817 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -192.300 Base-Backbone interact. energy: -0.352 local terms energy: -200.246262 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -531.711592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.711592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.711592 (E_RNA) where: Base-Base interactions energy: -356.115 where: short stacking energy: -150.589 Base-Backbone interact. energy: -1.014 local terms energy: -174.582289 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -27.938 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -364.807612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.807612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.807612 (E_RNA) where: Base-Base interactions energy: -202.392 where: short stacking energy: -114.926 Base-Backbone interact. energy: -0.211 local terms energy: -162.204254 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -327.500922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.500922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.500922 (E_RNA) where: Base-Base interactions energy: -180.680 where: short stacking energy: -100.050 Base-Backbone interact. energy: 0.216 local terms energy: -147.037344 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -205.346861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.346861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.346861 (E_RNA) where: Base-Base interactions energy: -78.164 where: short stacking energy: -69.664 Base-Backbone interact. energy: -1.117 local terms energy: -126.065208 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -758.653963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.653963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.653963 (E_RNA) where: Base-Base interactions energy: -522.127 where: short stacking energy: -208.957 Base-Backbone interact. energy: -0.190 local terms energy: -236.336790 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -62.524 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -720.995040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.995040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.995040 (E_RNA) where: Base-Base interactions energy: -497.656 where: short stacking energy: -213.359 Base-Backbone interact. energy: -0.699 local terms energy: -222.640617 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -55.655 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: 233 Temperature: 1.000000 Total energy: -732.953358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.953358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.953358 (E_RNA) where: Base-Base interactions energy: -513.796 where: short stacking energy: -224.267 Base-Backbone interact. energy: -2.029 local terms energy: -217.128319 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -702.020292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.020292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.020292 (E_RNA) where: Base-Base interactions energy: -488.505 where: short stacking energy: -197.405 Base-Backbone interact. energy: -0.260 local terms energy: -213.255453 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -631.716567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.716567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.716567 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -192.164 Base-Backbone interact. energy: -1.390 local terms energy: -196.201966 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -553.516407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.516407 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -162.826 Base-Backbone interact. energy: -1.189 local terms energy: -177.409451 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -37.208 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -545.155729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.155729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155729 (E_RNA) where: Base-Base interactions energy: -372.205 where: short stacking energy: -171.590 Base-Backbone interact. energy: -1.539 local terms energy: -171.411775 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -390.636684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.636684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.636684 (E_RNA) where: Base-Base interactions energy: -258.995 where: short stacking energy: -139.538 Base-Backbone interact. energy: 1.306 local terms energy: -132.947543 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -22.546 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: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -308.234418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.234418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.234418 (E_RNA) where: Base-Base interactions energy: -178.653 where: short stacking energy: -88.793 Base-Backbone interact. energy: -0.790 local terms energy: -128.792073 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -196.715596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.715596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.715596 (E_RNA) where: Base-Base interactions energy: -87.876 where: short stacking energy: -75.578 Base-Backbone interact. energy: 0.058 local terms energy: -108.897299 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: 3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -742.229692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.229692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.229692 (E_RNA) where: Base-Base interactions energy: -507.442 where: short stacking energy: -205.913 Base-Backbone interact. energy: 2.162 local terms energy: -236.949486 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -58.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -747.179571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.179571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.179571 (E_RNA) where: Base-Base interactions energy: -507.571 where: short stacking energy: -207.725 Base-Backbone interact. energy: -1.915 local terms energy: -237.693292 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -61.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -714.489889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.489889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.489889 (E_RNA) where: Base-Base interactions energy: -501.896 where: short stacking energy: -223.566 Base-Backbone interact. energy: -1.854 local terms energy: -210.740115 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -709.338113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.338113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.338113 (E_RNA) where: Base-Base interactions energy: -505.286 where: short stacking energy: -205.450 Base-Backbone interact. energy: -1.250 local terms energy: -202.802423 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -66.739 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: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -641.605415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.605415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.605415 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -202.422 Base-Backbone interact. energy: 0.099 local terms energy: -195.962508 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -559.902285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.902285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.902285 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -169.249 Base-Backbone interact. energy: -1.784 local terms energy: -181.214219 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -518.276669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.276669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.276669 (E_RNA) where: Base-Base interactions energy: -338.157 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.963 local terms energy: -179.156819 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -373.474199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.474199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.474199 (E_RNA) where: Base-Base interactions energy: -221.856 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.629 local terms energy: -150.989443 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -19.949 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: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -298.050836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.050836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.050836 (E_RNA) where: Base-Base interactions energy: -155.484 where: short stacking energy: -84.575 Base-Backbone interact. energy: -1.604 local terms energy: -140.962969 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -214.893005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.893005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.893005 (E_RNA) where: Base-Base interactions energy: -77.564 where: short stacking energy: -67.669 Base-Backbone interact. energy: 0.580 local terms energy: -137.908567 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -3.842 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: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -755.210622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.210622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.210622 (E_RNA) where: Base-Base interactions energy: -525.540 where: short stacking energy: -206.666 Base-Backbone interact. energy: -1.661 local terms energy: -228.010148 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -744.397441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.397441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.397441 (E_RNA) where: Base-Base interactions energy: -520.196 where: short stacking energy: -220.254 Base-Backbone interact. energy: 0.205 local terms energy: -224.406247 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -61.748 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -693.978784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.978784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.978784 (E_RNA) where: Base-Base interactions energy: -472.639 where: short stacking energy: -206.241 Base-Backbone interact. energy: -0.549 local terms energy: -220.790836 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -54.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -716.647563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.647563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.647563 (E_RNA) where: Base-Base interactions energy: -493.549 where: short stacking energy: -206.396 Base-Backbone interact. energy: -1.112 local terms energy: -221.986231 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -68.442 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -655.872264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.872264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.872264 (E_RNA) where: Base-Base interactions energy: -453.798 where: short stacking energy: -194.184 Base-Backbone interact. energy: -1.265 local terms energy: -200.808708 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -47.097 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: 235 Temperature: 1.150000 Total energy: -556.427478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.427478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.427478 (E_RNA) where: Base-Base interactions energy: -355.044 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.219 local terms energy: -201.164410 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -51.934 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -511.859339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.859339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.859339 (E_RNA) where: Base-Base interactions energy: -334.053 where: short stacking energy: -144.991 Base-Backbone interact. energy: -1.101 local terms energy: -176.705419 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -395.348702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.348702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.348702 (E_RNA) where: Base-Base interactions energy: -241.130 where: short stacking energy: -127.416 Base-Backbone interact. energy: -1.170 local terms energy: -153.049270 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -281.779317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.779317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.779317 (E_RNA) where: Base-Base interactions energy: -139.408 where: short stacking energy: -76.965 Base-Backbone interact. energy: -0.125 local terms energy: -142.246959 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -5.829 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -215.013847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.013847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.013847 (E_RNA) where: Base-Base interactions energy: -92.648 where: short stacking energy: -51.559 Base-Backbone interact. energy: -1.010 local terms energy: -121.354933 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -20.647 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -754.799741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.799741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.799741 (E_RNA) where: Base-Base interactions energy: -509.917 where: short stacking energy: -222.622 Base-Backbone interact. energy: -1.117 local terms energy: -243.765604 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -733.813093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.813093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.813093 (E_RNA) where: Base-Base interactions energy: -507.492 where: short stacking energy: -220.323 Base-Backbone interact. energy: 0.369 local terms energy: -226.690481 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -59.198 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: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -694.597740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.597740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.597740 (E_RNA) where: Base-Base interactions energy: -472.668 where: short stacking energy: -200.490 Base-Backbone interact. energy: -2.043 local terms energy: -219.886760 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -65.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -700.021591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.021591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.021591 (E_RNA) where: Base-Base interactions energy: -473.248 where: short stacking energy: -202.148 Base-Backbone interact. energy: -1.736 local terms energy: -225.037805 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -57.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -662.391360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.391360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.391360 (E_RNA) where: Base-Base interactions energy: -452.831 where: short stacking energy: -204.702 Base-Backbone interact. energy: -1.486 local terms energy: -208.074532 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -63.874 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: 236 Temperature: 1.150000 Total energy: -537.668111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.668111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.668111 (E_RNA) where: Base-Base interactions energy: -343.473 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.415 local terms energy: -193.780423 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -38.608 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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -406.281542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.281542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.281542 (E_RNA) where: Base-Base interactions energy: -241.501 where: short stacking energy: -130.293 Base-Backbone interact. energy: 0.618 local terms energy: -165.397845 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -505.274722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.274722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.274722 (E_RNA) where: Base-Base interactions energy: -327.335 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.376 local terms energy: -177.563571 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -28.356 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: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -310.887173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.887173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.887173 (E_RNA) where: Base-Base interactions energy: -152.372 where: short stacking energy: -65.239 Base-Backbone interact. energy: -0.677 local terms energy: -157.838086 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -210.692189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.692189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.692189 (E_RNA) where: Base-Base interactions energy: -89.783 where: short stacking energy: -58.015 Base-Backbone interact. energy: 1.026 local terms energy: -121.934779 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -0.567 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: 237 Temperature: 0.900000 Total energy: -768.120126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.120126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.120126 (E_RNA) where: Base-Base interactions energy: -515.537 where: short stacking energy: -213.326 Base-Backbone interact. energy: -0.945 local terms energy: -251.638024 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -66.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -705.102666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.102666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.102666 (E_RNA) where: Base-Base interactions energy: -488.606 where: short stacking energy: -204.154 Base-Backbone interact. energy: -0.863 local terms energy: -215.633802 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -718.751187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.751187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.751187 (E_RNA) where: Base-Base interactions energy: -494.221 where: short stacking energy: -213.976 Base-Backbone interact. energy: -1.162 local terms energy: -223.367651 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -680.738847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.738847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.738847 (E_RNA) where: Base-Base interactions energy: -460.382 where: short stacking energy: -211.882 Base-Backbone interact. energy: -1.122 local terms energy: -219.234143 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -669.003992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.003992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.003992 (E_RNA) where: Base-Base interactions energy: -460.802 where: short stacking energy: -200.474 Base-Backbone interact. energy: 0.733 local terms energy: -208.934908 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -543.320395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.320395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.320395 (E_RNA) where: Base-Base interactions energy: -359.572 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.036 local terms energy: -183.712298 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -459.213019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.213019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.213019 (E_RNA) where: Base-Base interactions energy: -294.953 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.135 local terms energy: -164.124882 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -23.075 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: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -490.559094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.559094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.559094 (E_RNA) where: Base-Base interactions energy: -320.059 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.472 local terms energy: -170.028194 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -331.617193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.617193 (E_RNA) where: Base-Base interactions energy: -189.045 where: short stacking energy: -92.468 Base-Backbone interact. energy: 1.915 local terms energy: -144.486350 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -202.922536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.922536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.922536 (E_RNA) where: Base-Base interactions energy: -68.222 where: short stacking energy: -61.477 Base-Backbone interact. energy: -0.252 local terms energy: -134.448132 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: 2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -726.325545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.325545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.325545 (E_RNA) where: Base-Base interactions energy: -485.258 where: short stacking energy: -213.928 Base-Backbone interact. energy: -1.340 local terms energy: -239.728031 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -64.278 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: 238 Temperature: 0.950000 Total energy: -742.502400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.502400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.502400 (E_RNA) where: Base-Base interactions energy: -503.647 where: short stacking energy: -211.509 Base-Backbone interact. energy: -0.560 local terms energy: -238.295429 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -64.178 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -723.565588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.565588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.565588 (E_RNA) where: Base-Base interactions energy: -498.939 where: short stacking energy: -215.297 Base-Backbone interact. energy: -2.491 local terms energy: -222.135141 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -63.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -678.583877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.583877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.583877 (E_RNA) where: Base-Base interactions energy: -466.700 where: short stacking energy: -216.904 Base-Backbone interact. energy: -1.161 local terms energy: -210.723288 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -65.873 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -678.415099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.415099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.415099 (E_RNA) where: Base-Base interactions energy: -464.085 where: short stacking energy: -203.042 Base-Backbone interact. energy: -1.060 local terms energy: -213.270349 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -556.470254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.470254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.470254 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -162.146 Base-Backbone interact. energy: -1.881 local terms energy: -202.048959 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -54.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -562.376479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.376479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.376479 (E_RNA) where: Base-Base interactions energy: -374.940 where: short stacking energy: -177.885 Base-Backbone interact. energy: 2.241 local terms energy: -189.677278 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -442.851206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.851206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.851206 (E_RNA) where: Base-Base interactions energy: -287.893 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.746 local terms energy: -154.211997 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -15.105 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -219.800468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.800468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.800468 (E_RNA) where: Base-Base interactions energy: -93.717 where: short stacking energy: -71.593 Base-Backbone interact. energy: 0.019 local terms energy: -126.103092 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -274.192297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.192297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.192297 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -75.830 Base-Backbone interact. energy: 2.936 local terms energy: -116.290077 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: 3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -720.638941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.638941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.638941 (E_RNA) where: Base-Base interactions energy: -492.972 where: short stacking energy: -206.996 Base-Backbone interact. energy: -0.894 local terms energy: -226.772581 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -57.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -738.984163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.984163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.984163 (E_RNA) where: Base-Base interactions energy: -506.767 where: short stacking energy: -222.208 Base-Backbone interact. energy: -0.276 local terms energy: -231.941850 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -728.185136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.185136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.185136 (E_RNA) where: Base-Base interactions energy: -507.376 where: short stacking energy: -222.502 Base-Backbone interact. energy: -0.763 local terms energy: -220.046158 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -64.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -706.265575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.265575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.265575 (E_RNA) where: Base-Base interactions energy: -486.936 where: short stacking energy: -221.286 Base-Backbone interact. energy: -1.623 local terms energy: -217.706786 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -57.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -664.211464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.211464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.211464 (E_RNA) where: Base-Base interactions energy: -461.524 where: short stacking energy: -222.028 Base-Backbone interact. energy: 0.158 local terms energy: -202.844877 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -543.235747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.235747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.235747 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -173.526 Base-Backbone interact. energy: -1.059 local terms energy: -172.690438 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -507.494398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.494398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.494398 (E_RNA) where: Base-Base interactions energy: -329.998 where: short stacking energy: -137.943 Base-Backbone interact. energy: 0.591 local terms energy: -178.087755 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -417.790148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.790148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.790148 (E_RNA) where: Base-Base interactions energy: -263.772 where: short stacking energy: -127.974 Base-Backbone interact. energy: -0.588 local terms energy: -153.430103 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -202.467692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.467692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.467692 (E_RNA) where: Base-Base interactions energy: -63.869 where: short stacking energy: -61.806 Base-Backbone interact. energy: -0.997 local terms energy: -137.601284 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: 1.648 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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -261.486143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.486143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.486143 (E_RNA) where: Base-Base interactions energy: -129.572 where: short stacking energy: -63.251 Base-Backbone interact. energy: -0.685 local terms energy: -131.229013 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -755.741188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.741188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.741188 (E_RNA) where: Base-Base interactions energy: -527.548 where: short stacking energy: -220.192 Base-Backbone interact. energy: -0.096 local terms energy: -228.097418 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -61.010 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -722.135336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.135336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.135336 (E_RNA) where: Base-Base interactions energy: -504.812 where: short stacking energy: -198.518 Base-Backbone interact. energy: -0.918 local terms energy: -216.405385 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -49.586 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -709.295681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.295681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.295681 (E_RNA) where: Base-Base interactions energy: -494.368 where: short stacking energy: -216.689 Base-Backbone interact. energy: -0.824 local terms energy: -214.102966 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -62.825 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -687.099009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.099009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.099009 (E_RNA) where: Base-Base interactions energy: -468.378 where: short stacking energy: -192.795 Base-Backbone interact. energy: -0.940 local terms energy: -217.780340 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -666.922790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.922790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.922790 (E_RNA) where: Base-Base interactions energy: -451.351 where: short stacking energy: -205.031 Base-Backbone interact. energy: -0.397 local terms energy: -215.174680 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -57.999 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -565.990630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.990630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990630 (E_RNA) where: Base-Base interactions energy: -366.751 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.445 local terms energy: -198.794775 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -408.457338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.457338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.457338 (E_RNA) where: Base-Base interactions energy: -249.726 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.990 local terms energy: -157.741094 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -500.112736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.112736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.112736 (E_RNA) where: Base-Base interactions energy: -339.475 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.743 local terms energy: -159.894958 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -308.827795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.827795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.827795 (E_RNA) where: Base-Base interactions energy: -158.014 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.646 local terms energy: -150.167522 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -200.558343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.558343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.558343 (E_RNA) where: Base-Base interactions energy: -80.765 where: short stacking energy: -68.602 Base-Backbone interact. energy: 5.984 local terms energy: -125.778076 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: 7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -758.886566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.886566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.886566 (E_RNA) where: Base-Base interactions energy: -531.824 where: short stacking energy: -218.852 Base-Backbone interact. energy: -0.185 local terms energy: -226.877871 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -64.856 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: 241 Temperature: 0.950000 Total energy: -747.246517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.246517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.246517 (E_RNA) where: Base-Base interactions energy: -517.861 where: short stacking energy: -227.572 Base-Backbone interact. energy: -1.365 local terms energy: -228.020835 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -67.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -700.346385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.346385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.346385 (E_RNA) where: Base-Base interactions energy: -487.879 where: short stacking energy: -208.223 Base-Backbone interact. energy: -0.430 local terms energy: -212.037172 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -676.805557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.805557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.805557 (E_RNA) where: Base-Base interactions energy: -468.207 where: short stacking energy: -198.587 Base-Backbone interact. energy: -1.330 local terms energy: -207.267626 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -661.438858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.438858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.438858 (E_RNA) where: Base-Base interactions energy: -438.111 where: short stacking energy: -196.448 Base-Backbone interact. energy: -1.840 local terms energy: -221.487911 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -568.357435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357435 (E_RNA) where: Base-Base interactions energy: -374.337 where: short stacking energy: -148.906 Base-Backbone interact. energy: -1.556 local terms energy: -192.464576 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -36.952 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: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -430.076441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.076441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.076441 (E_RNA) where: Base-Base interactions energy: -270.415 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.446 local terms energy: -159.215441 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -24.151 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: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -484.832896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.832896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.832896 (E_RNA) where: Base-Base interactions energy: -323.013 where: short stacking energy: -141.723 Base-Backbone interact. energy: 0.472 local terms energy: -162.291881 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -309.626727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.626727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.626727 (E_RNA) where: Base-Base interactions energy: -168.166 where: short stacking energy: -85.427 Base-Backbone interact. energy: 0.871 local terms energy: -142.331220 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -199.235319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.235319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.235319 (E_RNA) where: Base-Base interactions energy: -68.127 where: short stacking energy: -57.530 Base-Backbone interact. energy: 2.362 local terms energy: -133.470956 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -767.192778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.192778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.192778 (E_RNA) where: Base-Base interactions energy: -532.054 where: short stacking energy: -235.895 Base-Backbone interact. energy: -0.860 local terms energy: -234.278110 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -742.924570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.924570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.924570 (E_RNA) where: Base-Base interactions energy: -511.130 where: short stacking energy: -212.410 Base-Backbone interact. energy: -0.985 local terms energy: -230.809799 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -702.068263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.068263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.068263 (E_RNA) where: Base-Base interactions energy: -481.784 where: short stacking energy: -210.075 Base-Backbone interact. energy: -0.823 local terms energy: -219.461409 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -64.731 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: 242 Temperature: 1.050000 Total energy: -673.854211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.854211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.854211 (E_RNA) where: Base-Base interactions energy: -469.202 where: short stacking energy: -201.711 Base-Backbone interact. energy: -2.320 local terms energy: -202.332224 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -47.059 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: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -654.419397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.419397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.419397 (E_RNA) where: Base-Base interactions energy: -449.141 where: short stacking energy: -199.755 Base-Backbone interact. energy: -1.269 local terms energy: -204.008980 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -57.569 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -584.572688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572688 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -177.286 Base-Backbone interact. energy: -1.647 local terms energy: -190.111346 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -48.087 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: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -447.693603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.693603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.693603 (E_RNA) where: Base-Base interactions energy: -280.778 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.434 local terms energy: -166.481862 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -432.280838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.280838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.280838 (E_RNA) where: Base-Base interactions energy: -264.176 where: short stacking energy: -128.161 Base-Backbone interact. energy: -0.696 local terms energy: -167.408354 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -29.121 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: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -313.156612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.156612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.156612 (E_RNA) where: Base-Base interactions energy: -185.767 where: short stacking energy: -93.595 Base-Backbone interact. energy: 0.063 local terms energy: -127.451863 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -192.804606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.804606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.804606 (E_RNA) where: Base-Base interactions energy: -69.292 where: short stacking energy: -39.207 Base-Backbone interact. energy: 1.226 local terms energy: -124.738818 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: 10.077 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: 243 Temperature: 0.900000 Total energy: -749.413085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.413085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.413085 (E_RNA) where: Base-Base interactions energy: -506.095 where: short stacking energy: -210.060 Base-Backbone interact. energy: -0.264 local terms energy: -243.053858 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -61.689 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -717.759585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.759585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.759585 (E_RNA) where: Base-Base interactions energy: -486.110 where: short stacking energy: -221.665 Base-Backbone interact. energy: -0.248 local terms energy: -231.401454 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -62.901 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: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -716.871585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.871585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.871585 (E_RNA) where: Base-Base interactions energy: -496.451 where: short stacking energy: -222.595 Base-Backbone interact. energy: 0.198 local terms energy: -220.619517 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -64.683 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: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -702.559351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.559351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.559351 (E_RNA) where: Base-Base interactions energy: -489.964 where: short stacking energy: -201.341 Base-Backbone interact. energy: 0.366 local terms energy: -212.961964 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -644.450784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.450784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.450784 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -185.975 Base-Backbone interact. energy: 0.142 local terms energy: -217.763519 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -62.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -556.469110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.469110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.469110 (E_RNA) where: Base-Base interactions energy: -364.272 where: short stacking energy: -143.674 Base-Backbone interact. energy: -0.807 local terms energy: -191.390260 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -447.842464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.842464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.842464 (E_RNA) where: Base-Base interactions energy: -276.622 where: short stacking energy: -131.688 Base-Backbone interact. energy: -1.668 local terms energy: -169.552593 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -409.270909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.270909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.270909 (E_RNA) where: Base-Base interactions energy: -240.953 where: short stacking energy: -108.946 Base-Backbone interact. energy: -1.802 local terms energy: -166.515836 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -18.076 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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -334.792302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.792302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.792302 (E_RNA) where: Base-Base interactions energy: -189.868 where: short stacking energy: -97.471 Base-Backbone interact. energy: 2.040 local terms energy: -146.964548 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -18.417 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -183.430522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.430522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.430522 (E_RNA) where: Base-Base interactions energy: -62.125 where: short stacking energy: -49.079 Base-Backbone interact. energy: -2.398 local terms energy: -118.907512 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: 6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -767.038512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.038512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.038512 (E_RNA) where: Base-Base interactions energy: -526.117 where: short stacking energy: -227.731 Base-Backbone interact. energy: -0.523 local terms energy: -240.398313 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -66.070 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: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -711.273003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.273003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.273003 (E_RNA) where: Base-Base interactions energy: -481.479 where: short stacking energy: -205.159 Base-Backbone interact. energy: -0.915 local terms energy: -228.878527 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -60.713 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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -717.132475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.132475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.132475 (E_RNA) where: Base-Base interactions energy: -511.570 where: short stacking energy: -208.136 Base-Backbone interact. energy: -1.170 local terms energy: -204.392891 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -682.946885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.946885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.946885 (E_RNA) where: Base-Base interactions energy: -472.731 where: short stacking energy: -203.370 Base-Backbone interact. energy: 1.887 local terms energy: -212.103474 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -53.583 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -648.427924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.427924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.427924 (E_RNA) where: Base-Base interactions energy: -447.709 where: short stacking energy: -197.485 Base-Backbone interact. energy: -0.835 local terms energy: -199.883667 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -554.057495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.057495 (E_RNA) where: Base-Base interactions energy: -377.394 where: short stacking energy: -170.046 Base-Backbone interact. energy: 0.707 local terms energy: -177.370426 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -468.128406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.128406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.128406 (E_RNA) where: Base-Base interactions energy: -304.851 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.594 local terms energy: -162.684044 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -427.219446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.219446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.219446 (E_RNA) where: Base-Base interactions energy: -269.160 where: short stacking energy: -133.641 Base-Backbone interact. energy: 1.114 local terms energy: -159.173808 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -19.676 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -388.378934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.378934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.378934 (E_RNA) where: Base-Base interactions energy: -239.194 where: short stacking energy: -108.420 Base-Backbone interact. energy: -1.151 local terms energy: -148.034035 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -199.042054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.042054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.042054 (E_RNA) where: Base-Base interactions energy: -85.523 where: short stacking energy: -77.569 Base-Backbone interact. energy: 0.800 local terms energy: -114.319417 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -751.421917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.421917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.421917 (E_RNA) where: Base-Base interactions energy: -521.989 where: short stacking energy: -225.821 Base-Backbone interact. energy: -0.425 local terms energy: -229.008238 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -67.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -724.204764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.204764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.204764 (E_RNA) where: Base-Base interactions energy: -489.384 where: short stacking energy: -214.272 Base-Backbone interact. energy: -0.086 local terms energy: -234.734081 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -61.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -720.083308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.083308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.083308 (E_RNA) where: Base-Base interactions energy: -506.250 where: short stacking energy: -217.699 Base-Backbone interact. energy: -2.317 local terms energy: -211.515707 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -694.734556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.734556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.734556 (E_RNA) where: Base-Base interactions energy: -483.704 where: short stacking energy: -218.083 Base-Backbone interact. energy: -1.859 local terms energy: -209.171642 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -59.159 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: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -671.156453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.156453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.156453 (E_RNA) where: Base-Base interactions energy: -466.899 where: short stacking energy: -204.116 Base-Backbone interact. energy: 2.729 local terms energy: -206.986712 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -555.090761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.090761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.090761 (E_RNA) where: Base-Base interactions energy: -375.640 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.988 local terms energy: -178.463046 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -461.439455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.439455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.439455 (E_RNA) where: Base-Base interactions energy: -280.176 where: short stacking energy: -149.943 Base-Backbone interact. energy: 1.854 local terms energy: -183.117440 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -353.621581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.621581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.621581 (E_RNA) where: Base-Base interactions energy: -215.008 where: short stacking energy: -101.168 Base-Backbone interact. energy: -0.790 local terms energy: -137.823224 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -11.071 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: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -406.457921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.457921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.457921 (E_RNA) where: Base-Base interactions energy: -245.683 where: short stacking energy: -118.187 Base-Backbone interact. energy: -0.814 local terms energy: -159.960445 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -17.320 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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -194.861022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.861022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.861022 (E_RNA) where: Base-Base interactions energy: -74.831 where: short stacking energy: -61.571 Base-Backbone interact. energy: -1.829 local terms energy: -118.200778 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.042 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: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -764.705510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.705510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.705510 (E_RNA) where: Base-Base interactions energy: -540.732 where: short stacking energy: -233.055 Base-Backbone interact. energy: -0.563 local terms energy: -223.410905 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -66.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -721.925448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.925448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.925448 (E_RNA) where: Base-Base interactions energy: -500.546 where: short stacking energy: -221.265 Base-Backbone interact. energy: 2.371 local terms energy: -223.749827 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -726.673172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.673172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.673172 (E_RNA) where: Base-Base interactions energy: -498.849 where: short stacking energy: -206.219 Base-Backbone interact. energy: -0.727 local terms energy: -227.097012 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -666.844687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.844687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.844687 (E_RNA) where: Base-Base interactions energy: -441.318 where: short stacking energy: -196.661 Base-Backbone interact. energy: -1.260 local terms energy: -224.266911 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -638.870032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.870032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.870032 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -193.871 Base-Backbone interact. energy: 0.333 local terms energy: -209.186661 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -51.332 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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -538.197014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.197014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.197014 (E_RNA) where: Base-Base interactions energy: -356.465 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.808 local terms energy: -180.923557 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -479.579658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.579658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.579658 (E_RNA) where: Base-Base interactions energy: -308.501 where: short stacking energy: -134.788 Base-Backbone interact. energy: -1.146 local terms energy: -169.933100 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -24.812 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -347.466394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.466394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.466394 (E_RNA) where: Base-Base interactions energy: -201.797 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.780 local terms energy: -144.889086 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -431.016118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.016118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.016118 (E_RNA) where: Base-Base interactions energy: -286.895 where: short stacking energy: -128.182 Base-Backbone interact. energy: 0.920 local terms energy: -145.041658 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -206.519369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.519369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.519369 (E_RNA) where: Base-Base interactions energy: -73.189 where: short stacking energy: -71.888 Base-Backbone interact. energy: -0.429 local terms energy: -132.902151 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -20.149 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: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -764.789119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.789119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.789119 (E_RNA) where: Base-Base interactions energy: -526.560 where: short stacking energy: -227.405 Base-Backbone interact. energy: -0.297 local terms energy: -237.931469 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -66.153 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -740.432181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.432181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.432181 (E_RNA) where: Base-Base interactions energy: -520.984 where: short stacking energy: -228.438 Base-Backbone interact. energy: -2.138 local terms energy: -217.310505 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -705.340301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.340301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.340301 (E_RNA) where: Base-Base interactions energy: -486.352 where: short stacking energy: -203.110 Base-Backbone interact. energy: -1.171 local terms energy: -217.817662 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -673.533391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.533391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.533391 (E_RNA) where: Base-Base interactions energy: -447.523 where: short stacking energy: -204.959 Base-Backbone interact. energy: -1.898 local terms energy: -224.112017 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -60.739 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -666.235945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.235945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.235945 (E_RNA) where: Base-Base interactions energy: -442.772 where: short stacking energy: -214.119 Base-Backbone interact. energy: -0.715 local terms energy: -222.748551 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -67.180 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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -561.490875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.490875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490875 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.161 local terms energy: -197.543778 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -50.689 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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -449.724967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.724967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.724967 (E_RNA) where: Base-Base interactions energy: -287.965 where: short stacking energy: -133.313 Base-Backbone interact. energy: -1.185 local terms energy: -160.574232 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -34.820 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: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -426.003845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.003845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.003845 (E_RNA) where: Base-Base interactions energy: -253.819 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.935 local terms energy: -171.249965 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -335.836015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.836015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.836015 (E_RNA) where: Base-Base interactions energy: -184.510 where: short stacking energy: -98.671 Base-Backbone interact. energy: 1.204 local terms energy: -152.529529 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -200.739579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.739579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.739579 (E_RNA) where: Base-Base interactions energy: -76.827 where: short stacking energy: -60.601 Base-Backbone interact. energy: -0.505 local terms energy: -123.407809 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -775.045125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.045125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.045125 (E_RNA) where: Base-Base interactions energy: -532.702 where: short stacking energy: -223.599 Base-Backbone interact. energy: -1.203 local terms energy: -241.140017 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -733.980768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.980768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.980768 (E_RNA) where: Base-Base interactions energy: -499.444 where: short stacking energy: -219.260 Base-Backbone interact. energy: 0.316 local terms energy: -234.852797 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -732.061439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.061439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.061439 (E_RNA) where: Base-Base interactions energy: -503.885 where: short stacking energy: -206.483 Base-Backbone interact. energy: -0.061 local terms energy: -228.114906 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -60.231 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: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -649.620918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.620918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.620918 (E_RNA) where: Base-Base interactions energy: -439.217 where: short stacking energy: -204.284 Base-Backbone interact. energy: 0.269 local terms energy: -210.673333 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -57.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -638.873244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.873244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.873244 (E_RNA) where: Base-Base interactions energy: -426.079 where: short stacking energy: -182.006 Base-Backbone interact. energy: -1.738 local terms energy: -211.055788 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -53.732 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -561.992609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.992609 (E_RNA) where: Base-Base interactions energy: -376.942 where: short stacking energy: -184.399 Base-Backbone interact. energy: -0.220 local terms energy: -184.829820 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -427.336006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.336006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.336006 (E_RNA) where: Base-Base interactions energy: -263.933 where: short stacking energy: -124.669 Base-Backbone interact. energy: -0.794 local terms energy: -162.609242 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -399.896016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.896016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.896016 (E_RNA) where: Base-Base interactions energy: -255.725 where: short stacking energy: -125.364 Base-Backbone interact. energy: -0.604 local terms energy: -143.567317 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -354.559857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.559857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.559857 (E_RNA) where: Base-Base interactions energy: -196.202 where: short stacking energy: -96.598 Base-Backbone interact. energy: 3.456 local terms energy: -161.813604 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -202.405738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.405738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.405738 (E_RNA) where: Base-Base interactions energy: -75.088 where: short stacking energy: -55.985 Base-Backbone interact. energy: -0.856 local terms energy: -126.461586 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -20.469 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -754.023974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.023974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.023974 (E_RNA) where: Base-Base interactions energy: -522.360 where: short stacking energy: -227.807 Base-Backbone interact. energy: -1.023 local terms energy: -230.640931 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -68.992 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -746.586537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.586537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.586537 (E_RNA) where: Base-Base interactions energy: -524.267 where: short stacking energy: -222.241 Base-Backbone interact. energy: -0.725 local terms energy: -221.594363 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -67.655 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: 249 Temperature: 1.000000 Total energy: -717.976966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.976966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.976966 (E_RNA) where: Base-Base interactions energy: -496.001 where: short stacking energy: -227.408 Base-Backbone interact. energy: -0.753 local terms energy: -221.222650 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -62.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -652.610958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.610958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.610958 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -188.574 Base-Backbone interact. energy: -0.607 local terms energy: -216.751134 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -631.271508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.271508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.271508 (E_RNA) where: Base-Base interactions energy: -425.647 where: short stacking energy: -183.670 Base-Backbone interact. energy: -1.160 local terms energy: -204.464286 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -53.040 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -560.061562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.061562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.061562 (E_RNA) where: Base-Base interactions energy: -370.534 where: short stacking energy: -175.674 Base-Backbone interact. energy: 0.202 local terms energy: -189.730019 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.304 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: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -398.798217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.798217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.798217 (E_RNA) where: Base-Base interactions energy: -234.289 where: short stacking energy: -114.075 Base-Backbone interact. energy: -1.246 local terms energy: -163.262988 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -383.773311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.773311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.773311 (E_RNA) where: Base-Base interactions energy: -234.506 where: short stacking energy: -117.570 Base-Backbone interact. energy: 0.115 local terms energy: -149.382417 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -398.858179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.858179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.858179 (E_RNA) where: Base-Base interactions energy: -243.254 where: short stacking energy: -116.672 Base-Backbone interact. energy: -1.297 local terms energy: -154.306562 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -256.475589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.475589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.475589 (E_RNA) where: Base-Base interactions energy: -134.224 where: short stacking energy: -82.132 Base-Backbone interact. energy: 1.721 local terms energy: -123.972511 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: 0.095 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: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -749.435135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.435135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.435135 (E_RNA) where: Base-Base interactions energy: -523.297 where: short stacking energy: -234.378 Base-Backbone interact. energy: -1.372 local terms energy: -224.766426 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -744.719842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.719842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.719842 (E_RNA) where: Base-Base interactions energy: -509.701 where: short stacking energy: -224.599 Base-Backbone interact. energy: -1.415 local terms energy: -233.603737 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -69.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -726.376332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.376332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.376332 (E_RNA) where: Base-Base interactions energy: -489.559 where: short stacking energy: -229.962 Base-Backbone interact. energy: -0.361 local terms energy: -236.456570 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -682.746575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.746575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.746575 (E_RNA) where: Base-Base interactions energy: -479.140 where: short stacking energy: -204.996 Base-Backbone interact. energy: -0.034 local terms energy: -203.572245 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -646.187238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.187238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.187238 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -202.947 Base-Backbone interact. energy: -0.209 local terms energy: -206.353559 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -53.463 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -571.445006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.445006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.445006 (E_RNA) where: Base-Base interactions energy: -375.300 where: short stacking energy: -179.171 Base-Backbone interact. energy: -1.724 local terms energy: -194.420793 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -438.276052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.276052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.276052 (E_RNA) where: Base-Base interactions energy: -257.546 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.604 local terms energy: -180.125868 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -396.719720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.719720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.719720 (E_RNA) where: Base-Base interactions energy: -234.344 where: short stacking energy: -101.783 Base-Backbone interact. energy: 2.079 local terms energy: -164.454732 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -405.627290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.627290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.627290 (E_RNA) where: Base-Base interactions energy: -249.855 where: short stacking energy: -124.903 Base-Backbone interact. energy: -2.341 local terms energy: -153.430928 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -29.945 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -203.881024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.881024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.881024 (E_RNA) where: Base-Base interactions energy: -83.277 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.745 local terms energy: -119.858807 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -762.225066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.225066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.225066 (E_RNA) where: Base-Base interactions energy: -538.145 where: short stacking energy: -231.553 Base-Backbone interact. energy: -0.476 local terms energy: -223.604150 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -753.850259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.850259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.850259 (E_RNA) where: Base-Base interactions energy: -517.011 where: short stacking energy: -223.516 Base-Backbone interact. energy: -0.182 local terms energy: -236.656542 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -69.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -732.471741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.471741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.471741 (E_RNA) where: Base-Base interactions energy: -488.985 where: short stacking energy: -225.643 Base-Backbone interact. energy: -0.657 local terms energy: -242.829751 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -687.353349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.353349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.353349 (E_RNA) where: Base-Base interactions energy: -470.247 where: short stacking energy: -209.741 Base-Backbone interact. energy: -1.488 local terms energy: -215.618526 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -63.043 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: 251 Temperature: 1.100000 Total energy: -682.695268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.695268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.695268 (E_RNA) where: Base-Base interactions energy: -477.816 where: short stacking energy: -207.012 Base-Backbone interact. energy: 0.953 local terms energy: -205.832181 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -52.236 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: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -533.721475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.721475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.721475 (E_RNA) where: Base-Base interactions energy: -345.460 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.652 local terms energy: -187.610097 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -34.243 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -447.079930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.079930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.079930 (E_RNA) where: Base-Base interactions energy: -279.715 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.800 local terms energy: -166.565208 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -439.992012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.992012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.992012 (E_RNA) where: Base-Base interactions energy: -271.211 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.143 local terms energy: -168.638066 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -385.115837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.115837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.115837 (E_RNA) where: Base-Base interactions energy: -221.372 where: short stacking energy: -124.630 Base-Backbone interact. energy: -0.698 local terms energy: -163.046775 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -22.860 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: 251 Temperature: 1.350000 Total energy: -204.345619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.345619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.345619 (E_RNA) where: Base-Base interactions energy: -78.235 where: short stacking energy: -61.662 Base-Backbone interact. energy: -1.060 local terms energy: -125.050282 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -20.592 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -758.736882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.736882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.736882 (E_RNA) where: Base-Base interactions energy: -512.251 where: short stacking energy: -228.460 Base-Backbone interact. energy: -0.190 local terms energy: -246.296061 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -756.351080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.351080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.351080 (E_RNA) where: Base-Base interactions energy: -527.603 where: short stacking energy: -224.769 Base-Backbone interact. energy: -0.225 local terms energy: -228.523167 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -716.781959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.781959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.781959 (E_RNA) where: Base-Base interactions energy: -485.380 where: short stacking energy: -212.299 Base-Backbone interact. energy: 0.358 local terms energy: -231.759381 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -60.477 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -700.162287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.162287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.162287 (E_RNA) where: Base-Base interactions energy: -467.674 where: short stacking energy: -213.078 Base-Backbone interact. energy: -1.429 local terms energy: -231.059325 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -64.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -663.602779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.602779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.602779 (E_RNA) where: Base-Base interactions energy: -466.425 where: short stacking energy: -193.133 Base-Backbone interact. energy: -0.969 local terms energy: -196.207922 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -44.859 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -541.728444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.728444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.728444 (E_RNA) where: Base-Base interactions energy: -364.684 where: short stacking energy: -161.328 Base-Backbone interact. energy: -1.014 local terms energy: -176.029557 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -447.594640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.594640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.594640 (E_RNA) where: Base-Base interactions energy: -283.519 where: short stacking energy: -127.660 Base-Backbone interact. energy: -0.490 local terms energy: -163.585599 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -31.269 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -419.298155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.298155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.298155 (E_RNA) where: Base-Base interactions energy: -243.012 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.105 local terms energy: -176.180694 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -36.689 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: 252 Temperature: 1.300000 Total energy: -402.883751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.883751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.883751 (E_RNA) where: Base-Base interactions energy: -240.796 where: short stacking energy: -117.792 Base-Backbone interact. energy: 2.959 local terms energy: -165.047248 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -194.044282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.044282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.044282 (E_RNA) where: Base-Base interactions energy: -77.975 where: short stacking energy: -57.455 Base-Backbone interact. energy: 0.642 local terms energy: -116.711358 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -13.176 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -757.155690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.155690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.155690 (E_RNA) where: Base-Base interactions energy: -520.005 where: short stacking energy: -217.125 Base-Backbone interact. energy: -1.906 local terms energy: -235.245166 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -71.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -730.650009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.650009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.650009 (E_RNA) where: Base-Base interactions energy: -489.785 where: short stacking energy: -214.079 Base-Backbone interact. energy: -0.138 local terms energy: -240.727018 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -68.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -700.380339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.380339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.380339 (E_RNA) where: Base-Base interactions energy: -487.451 where: short stacking energy: -217.387 Base-Backbone interact. energy: 0.003 local terms energy: -212.932580 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -705.665923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.665923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.665923 (E_RNA) where: Base-Base interactions energy: -487.717 where: short stacking energy: -215.856 Base-Backbone interact. energy: -1.821 local terms energy: -216.127611 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -642.574825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.574825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.574825 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -181.847 Base-Backbone interact. energy: -0.279 local terms energy: -208.879291 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -566.857491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857491 (E_RNA) where: Base-Base interactions energy: -376.517 where: short stacking energy: -162.368 Base-Backbone interact. energy: -1.165 local terms energy: -189.175129 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -34.361 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -494.319215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.319215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.319215 (E_RNA) where: Base-Base interactions energy: -328.215 where: short stacking energy: -166.118 Base-Backbone interact. energy: -1.552 local terms energy: -164.551655 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -409.254967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.254967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.254967 (E_RNA) where: Base-Base interactions energy: -252.488 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.367 local terms energy: -156.399761 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -391.503255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.503255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.503255 (E_RNA) where: Base-Base interactions energy: -246.055 where: short stacking energy: -113.676 Base-Backbone interact. energy: -0.454 local terms energy: -144.993478 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -21.008 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -195.857963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.857963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.857963 (E_RNA) where: Base-Base interactions energy: -67.903 where: short stacking energy: -63.852 Base-Backbone interact. energy: -1.077 local terms energy: -126.878935 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: 3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -742.100668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.100668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.100668 (E_RNA) where: Base-Base interactions energy: -508.273 where: short stacking energy: -217.689 Base-Backbone interact. energy: -1.879 local terms energy: -231.949269 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -73.627 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -738.348391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.348391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.348391 (E_RNA) where: Base-Base interactions energy: -499.719 where: short stacking energy: -222.540 Base-Backbone interact. energy: -1.153 local terms energy: -237.476482 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -713.515327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.515327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.515327 (E_RNA) where: Base-Base interactions energy: -500.246 where: short stacking energy: -213.522 Base-Backbone interact. energy: 0.676 local terms energy: -213.946048 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -62.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -674.220454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.220454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.220454 (E_RNA) where: Base-Base interactions energy: -469.397 where: short stacking energy: -207.527 Base-Backbone interact. energy: -0.776 local terms energy: -204.047722 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -58.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -648.976503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.976503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.976503 (E_RNA) where: Base-Base interactions energy: -439.018 where: short stacking energy: -184.349 Base-Backbone interact. energy: -0.407 local terms energy: -209.551445 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -544.280614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.280614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.280614 (E_RNA) where: Base-Base interactions energy: -356.015 where: short stacking energy: -168.129 Base-Backbone interact. energy: 1.324 local terms energy: -189.589462 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -446.194616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.194616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.194616 (E_RNA) where: Base-Base interactions energy: -270.863 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.610 local terms energy: -174.721144 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -423.773793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.773793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.773793 (E_RNA) where: Base-Base interactions energy: -277.490 where: short stacking energy: -129.604 Base-Backbone interact. energy: 0.078 local terms energy: -146.362596 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -350.049530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.049530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.049530 (E_RNA) where: Base-Base interactions energy: -210.996 where: short stacking energy: -94.752 Base-Backbone interact. energy: -0.499 local terms energy: -138.554554 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -11.837 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -183.302055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.302055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.302055 (E_RNA) where: Base-Base interactions energy: -55.780 where: short stacking energy: -52.054 Base-Backbone interact. energy: -0.974 local terms energy: -126.548485 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: 7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -750.771019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.771019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.771019 (E_RNA) where: Base-Base interactions energy: -528.626 where: short stacking energy: -218.388 Base-Backbone interact. energy: 0.638 local terms energy: -222.783097 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -731.242886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.242886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.242886 (E_RNA) where: Base-Base interactions energy: -493.332 where: short stacking energy: -219.261 Base-Backbone interact. energy: -0.575 local terms energy: -237.335771 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -60.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -705.377363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.377363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.377363 (E_RNA) where: Base-Base interactions energy: -481.475 where: short stacking energy: -206.384 Base-Backbone interact. energy: -0.771 local terms energy: -223.131809 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -63.752 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: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -667.297714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.297714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.297714 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -210.151 Base-Backbone interact. energy: 0.361 local terms energy: -224.964535 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -656.012419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.012419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.012419 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -190.323 Base-Backbone interact. energy: -1.427 local terms energy: -215.404927 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -488.398160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.398160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398160 (E_RNA) where: Base-Base interactions energy: -310.605 where: short stacking energy: -163.200 Base-Backbone interact. energy: -1.374 local terms energy: -176.419854 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -531.291097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.291097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291097 (E_RNA) where: Base-Base interactions energy: -356.660 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.410 local terms energy: -174.220931 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -368.755437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.755437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.755437 (E_RNA) where: Base-Base interactions energy: -203.185 where: short stacking energy: -98.450 Base-Backbone interact. energy: -0.560 local terms energy: -165.010550 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -335.205393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.205393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.205393 (E_RNA) where: Base-Base interactions energy: -177.800 where: short stacking energy: -90.176 Base-Backbone interact. energy: -0.872 local terms energy: -156.533628 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -13.812 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: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -185.023095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.023095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.023095 (E_RNA) where: Base-Base interactions energy: -75.398 where: short stacking energy: -54.964 Base-Backbone interact. energy: -1.472 local terms energy: -108.153355 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: 6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -746.405660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.405660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.405660 (E_RNA) where: Base-Base interactions energy: -499.945 where: short stacking energy: -232.875 Base-Backbone interact. energy: -1.305 local terms energy: -245.155596 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -749.601276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.601276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.601276 (E_RNA) where: Base-Base interactions energy: -524.971 where: short stacking energy: -219.822 Base-Backbone interact. energy: -0.343 local terms energy: -224.288035 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -697.630634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.630634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.630634 (E_RNA) where: Base-Base interactions energy: -476.003 where: short stacking energy: -209.037 Base-Backbone interact. energy: -1.839 local terms energy: -219.788952 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -675.974291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.974291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.974291 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -210.296 Base-Backbone interact. energy: -0.199 local terms energy: -231.131118 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -62.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -640.089819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.089819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.089819 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -195.378 Base-Backbone interact. energy: -0.650 local terms energy: -202.894697 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -518.297375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.297375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.297375 (E_RNA) where: Base-Base interactions energy: -311.993 where: short stacking energy: -152.575 Base-Backbone interact. energy: -1.082 local terms energy: -205.222045 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -547.273211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.273211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273211 (E_RNA) where: Base-Base interactions energy: -360.256 where: short stacking energy: -166.601 Base-Backbone interact. energy: 0.278 local terms energy: -187.295337 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -393.233231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.233231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.233231 (E_RNA) where: Base-Base interactions energy: -237.190 where: short stacking energy: -112.766 Base-Backbone interact. energy: 1.228 local terms energy: -157.271460 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -310.352324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.352324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.352324 (E_RNA) where: Base-Base interactions energy: -186.492 where: short stacking energy: -79.479 Base-Backbone interact. energy: -2.619 local terms energy: -121.241221 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -19.298 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -213.666233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.666233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.666233 (E_RNA) where: Base-Base interactions energy: -79.848 where: short stacking energy: -75.611 Base-Backbone interact. energy: 0.036 local terms energy: -133.854147 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -23.755 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: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -744.193540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.193540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.193540 (E_RNA) where: Base-Base interactions energy: -503.040 where: short stacking energy: -231.646 Base-Backbone interact. energy: -0.569 local terms energy: -240.584868 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -740.244439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.244439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.244439 (E_RNA) where: Base-Base interactions energy: -513.429 where: short stacking energy: -225.202 Base-Backbone interact. energy: -0.231 local terms energy: -226.583946 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -64.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -722.302300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.302300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.302300 (E_RNA) where: Base-Base interactions energy: -484.578 where: short stacking energy: -222.499 Base-Backbone interact. energy: -1.461 local terms energy: -236.262499 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -652.693825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.693825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.693825 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -190.440 Base-Backbone interact. energy: -1.304 local terms energy: -217.798128 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -56.578 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: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -675.757062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.757062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.757062 (E_RNA) where: Base-Base interactions energy: -464.876 where: short stacking energy: -222.895 Base-Backbone interact. energy: -0.606 local terms energy: -210.275522 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -67.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -553.290926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.290926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290926 (E_RNA) where: Base-Base interactions energy: -347.928 where: short stacking energy: -183.053 Base-Backbone interact. energy: -1.601 local terms energy: -203.761974 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -518.361876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.361876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.361876 (E_RNA) where: Base-Base interactions energy: -348.375 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.514 local terms energy: -169.473238 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -425.192725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.192725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.192725 (E_RNA) where: Base-Base interactions energy: -268.709 where: short stacking energy: -127.826 Base-Backbone interact. energy: -0.911 local terms energy: -155.572028 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -328.994067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.994067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.994067 (E_RNA) where: Base-Base interactions energy: -180.403 where: short stacking energy: -82.227 Base-Backbone interact. energy: -2.525 local terms energy: -146.066751 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -9.617 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -217.913790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.913790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.913790 (E_RNA) where: Base-Base interactions energy: -92.847 where: short stacking energy: -72.716 Base-Backbone interact. energy: -0.340 local terms energy: -124.727125 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -747.498023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.498023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.498023 (E_RNA) where: Base-Base interactions energy: -511.829 where: short stacking energy: -218.912 Base-Backbone interact. energy: -0.601 local terms energy: -235.067650 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -740.088551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.088551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.088551 (E_RNA) where: Base-Base interactions energy: -500.723 where: short stacking energy: -223.639 Base-Backbone interact. energy: -1.283 local terms energy: -238.083344 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -712.769150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.769150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.769150 (E_RNA) where: Base-Base interactions energy: -473.597 where: short stacking energy: -215.012 Base-Backbone interact. energy: -0.287 local terms energy: -238.884536 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -65.385 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -673.189101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.189101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.189101 (E_RNA) where: Base-Base interactions energy: -463.980 where: short stacking energy: -210.695 Base-Backbone interact. energy: -1.406 local terms energy: -207.802419 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -53.778 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: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -659.351916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.351916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.351916 (E_RNA) where: Base-Base interactions energy: -461.761 where: short stacking energy: -196.473 Base-Backbone interact. energy: 0.796 local terms energy: -198.387673 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -539.488952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.488952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.488952 (E_RNA) where: Base-Base interactions energy: -345.904 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.885 local terms energy: -192.700073 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -544.132384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.132384 (E_RNA) where: Base-Base interactions energy: -347.185 where: short stacking energy: -153.035 Base-Backbone interact. energy: -1.174 local terms energy: -195.773570 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -480.658746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.658746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.658746 (E_RNA) where: Base-Base interactions energy: -301.490 where: short stacking energy: -142.098 Base-Backbone interact. energy: -0.490 local terms energy: -178.678762 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -328.447823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.447823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.447823 (E_RNA) where: Base-Base interactions energy: -169.506 where: short stacking energy: -93.710 Base-Backbone interact. energy: 0.639 local terms energy: -159.580653 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -21.013 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -190.882732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.882732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.882732 (E_RNA) where: Base-Base interactions energy: -69.404 where: short stacking energy: -63.584 Base-Backbone interact. energy: -0.830 local terms energy: -120.648586 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: 2.045 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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -761.913797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.913797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.913797 (E_RNA) where: Base-Base interactions energy: -540.640 where: short stacking energy: -214.682 Base-Backbone interact. energy: -0.473 local terms energy: -220.800564 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -69.778 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -738.897155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.897155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.897155 (E_RNA) where: Base-Base interactions energy: -511.536 where: short stacking energy: -237.745 Base-Backbone interact. energy: -1.240 local terms energy: -226.121033 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -705.818960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.818960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.818960 (E_RNA) where: Base-Base interactions energy: -483.569 where: short stacking energy: -214.910 Base-Backbone interact. energy: -0.421 local terms energy: -221.828693 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -56.866 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -685.588874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.588874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.588874 (E_RNA) where: Base-Base interactions energy: -478.213 where: short stacking energy: -194.770 Base-Backbone interact. energy: -0.452 local terms energy: -206.923127 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -653.240209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.240209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.240209 (E_RNA) where: Base-Base interactions energy: -450.450 where: short stacking energy: -202.562 Base-Backbone interact. energy: -0.860 local terms energy: -201.930904 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -532.931570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.931570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.931570 (E_RNA) where: Base-Base interactions energy: -327.309 where: short stacking energy: -165.795 Base-Backbone interact. energy: -1.281 local terms energy: -204.341672 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -544.773044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.773044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.773044 (E_RNA) where: Base-Base interactions energy: -363.534 where: short stacking energy: -162.442 Base-Backbone interact. energy: 0.230 local terms energy: -181.469034 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -463.871198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.871198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.871198 (E_RNA) where: Base-Base interactions energy: -286.997 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.161 local terms energy: -176.713037 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -312.125565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.125565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.125565 (E_RNA) where: Base-Base interactions energy: -159.667 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.429 local terms energy: -152.029559 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -224.558788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.558788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.558788 (E_RNA) where: Base-Base interactions energy: -95.935 where: short stacking energy: -85.786 Base-Backbone interact. energy: -0.550 local terms energy: -128.074080 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -759.985745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.985745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.985745 (E_RNA) where: Base-Base interactions energy: -526.161 where: short stacking energy: -230.405 Base-Backbone interact. energy: -1.910 local terms energy: -231.914445 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -66.895 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -727.098397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.098397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.098397 (E_RNA) where: Base-Base interactions energy: -497.043 where: short stacking energy: -226.664 Base-Backbone interact. energy: 0.710 local terms energy: -230.764826 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -706.135814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.135814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.135814 (E_RNA) where: Base-Base interactions energy: -479.405 where: short stacking energy: -215.215 Base-Backbone interact. energy: -0.106 local terms energy: -226.624119 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -682.081273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.081273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.081273 (E_RNA) where: Base-Base interactions energy: -469.696 where: short stacking energy: -192.718 Base-Backbone interact. energy: -0.388 local terms energy: -211.997549 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -639.794730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.794730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.794730 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -196.868 Base-Backbone interact. energy: -0.052 local terms energy: -210.715079 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -526.120536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.120536 (E_RNA) where: Base-Base interactions energy: -339.817 where: short stacking energy: -148.073 Base-Backbone interact. energy: 2.165 local terms energy: -188.468368 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -536.299779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.299779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.299779 (E_RNA) where: Base-Base interactions energy: -357.722 where: short stacking energy: -155.358 Base-Backbone interact. energy: -1.194 local terms energy: -177.383321 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -430.139354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.139354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.139354 (E_RNA) where: Base-Base interactions energy: -264.909 where: short stacking energy: -124.285 Base-Backbone interact. energy: -0.682 local terms energy: -164.549122 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -305.694609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.694609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.694609 (E_RNA) where: Base-Base interactions energy: -168.231 where: short stacking energy: -86.390 Base-Backbone interact. energy: -0.922 local terms energy: -136.541685 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -205.633655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.633655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.633655 (E_RNA) where: Base-Base interactions energy: -73.641 where: short stacking energy: -54.861 Base-Backbone interact. energy: -1.467 local terms energy: -130.525493 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: 2.380 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: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -755.067086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.067086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.067086 (E_RNA) where: Base-Base interactions energy: -523.395 where: short stacking energy: -229.032 Base-Backbone interact. energy: 0.763 local terms energy: -232.434332 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -714.956349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.956349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.956349 (E_RNA) where: Base-Base interactions energy: -484.243 where: short stacking energy: -200.401 Base-Backbone interact. energy: -0.715 local terms energy: -229.997457 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -697.620400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.620400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.620400 (E_RNA) where: Base-Base interactions energy: -468.120 where: short stacking energy: -219.387 Base-Backbone interact. energy: -0.119 local terms energy: -229.382046 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -685.493189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.493189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.493189 (E_RNA) where: Base-Base interactions energy: -468.873 where: short stacking energy: -215.714 Base-Backbone interact. energy: 0.679 local terms energy: -217.299553 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -59.326 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -674.585833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.585833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.585833 (E_RNA) where: Base-Base interactions energy: -455.850 where: short stacking energy: -197.553 Base-Backbone interact. energy: -0.608 local terms energy: -218.128167 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -55.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -520.245597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.245597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.245597 (E_RNA) where: Base-Base interactions energy: -324.042 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.490 local terms energy: -195.713504 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -546.481009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.481009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.481009 (E_RNA) where: Base-Base interactions energy: -356.769 where: short stacking energy: -167.997 Base-Backbone interact. energy: 2.045 local terms energy: -191.756759 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -439.144268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.144268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.144268 (E_RNA) where: Base-Base interactions energy: -279.538 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.506 local terms energy: -159.099480 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -302.720470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.720470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.720470 (E_RNA) where: Base-Base interactions energy: -163.944 where: short stacking energy: -101.337 Base-Backbone interact. energy: -0.601 local terms energy: -138.175353 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -18.200 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: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -215.538832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.538832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.538832 (E_RNA) where: Base-Base interactions energy: -125.300 where: short stacking energy: -72.272 Base-Backbone interact. energy: -1.729 local terms energy: -88.510653 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: 4.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -745.231359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.231359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.231359 (E_RNA) where: Base-Base interactions energy: -514.358 where: short stacking energy: -203.814 Base-Backbone interact. energy: -0.828 local terms energy: -230.045429 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -64.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -734.059296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.059296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.059296 (E_RNA) where: Base-Base interactions energy: -518.139 where: short stacking energy: -216.398 Base-Backbone interact. energy: -1.337 local terms energy: -214.583656 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -67.619 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: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -710.298970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.298970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.298970 (E_RNA) where: Base-Base interactions energy: -477.758 where: short stacking energy: -219.113 Base-Backbone interact. energy: -1.140 local terms energy: -231.400703 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -64.069 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -672.030124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.030124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.030124 (E_RNA) where: Base-Base interactions energy: -458.906 where: short stacking energy: -197.694 Base-Backbone interact. energy: -0.831 local terms energy: -212.293422 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -677.619974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.619974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.619974 (E_RNA) where: Base-Base interactions energy: -472.874 where: short stacking energy: -209.136 Base-Backbone interact. energy: -0.594 local terms energy: -204.152158 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -524.346494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.346494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.346494 (E_RNA) where: Base-Base interactions energy: -342.197 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.875 local terms energy: -181.274696 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -36.142 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -540.782435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.782435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.782435 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.885 local terms energy: -196.365971 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -432.089705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.089705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.089705 (E_RNA) where: Base-Base interactions energy: -258.640 where: short stacking energy: -124.454 Base-Backbone interact. energy: -0.417 local terms energy: -173.033042 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -326.566784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.566784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.566784 (E_RNA) where: Base-Base interactions energy: -174.093 where: short stacking energy: -92.614 Base-Backbone interact. energy: -1.276 local terms energy: -151.197597 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -271.803046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.803046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.803046 (E_RNA) where: Base-Base interactions energy: -148.944 where: short stacking energy: -88.389 Base-Backbone interact. energy: -0.740 local terms energy: -122.119202 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: 4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -750.339373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.339373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.339373 (E_RNA) where: Base-Base interactions energy: -518.182 where: short stacking energy: -238.226 Base-Backbone interact. energy: -3.695 local terms energy: -228.462419 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -746.164057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.164057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.164057 (E_RNA) where: Base-Base interactions energy: -516.360 where: short stacking energy: -214.595 Base-Backbone interact. energy: -1.021 local terms energy: -228.782396 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -66.357 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -707.756321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.756321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.756321 (E_RNA) where: Base-Base interactions energy: -472.751 where: short stacking energy: -217.117 Base-Backbone interact. energy: -2.541 local terms energy: -232.463739 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -59.808 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: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -700.510270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.510270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.510270 (E_RNA) where: Base-Base interactions energy: -471.160 where: short stacking energy: -204.378 Base-Backbone interact. energy: -1.157 local terms energy: -228.193280 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -643.581140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.581140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.581140 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -185.182 Base-Backbone interact. energy: -1.064 local terms energy: -215.541355 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -56.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -555.237410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.237410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.237410 (E_RNA) where: Base-Base interactions energy: -380.203 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.438 local terms energy: -174.596570 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -515.359189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.359189 (E_RNA) where: Base-Base interactions energy: -321.245 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.500 local terms energy: -193.614556 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -42.085 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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -451.787020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.787020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.787020 (E_RNA) where: Base-Base interactions energy: -266.693 where: short stacking energy: -131.408 Base-Backbone interact. energy: 0.345 local terms energy: -185.438358 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -341.444859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.444859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.444859 (E_RNA) where: Base-Base interactions energy: -194.243 where: short stacking energy: -104.036 Base-Backbone interact. energy: -1.110 local terms energy: -146.092206 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -14.858 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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -304.292354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.292354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.292354 (E_RNA) where: Base-Base interactions energy: -164.211 where: short stacking energy: -87.742 Base-Backbone interact. energy: -0.259 local terms energy: -139.821968 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -772.017868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.017868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.017868 (E_RNA) where: Base-Base interactions energy: -534.949 where: short stacking energy: -235.818 Base-Backbone interact. energy: -1.022 local terms energy: -236.047144 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -70.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -732.308618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.308618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.308618 (E_RNA) where: Base-Base interactions energy: -508.541 where: short stacking energy: -217.899 Base-Backbone interact. energy: -1.205 local terms energy: -222.562711 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -63.740 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -673.495834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.495834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.495834 (E_RNA) where: Base-Base interactions energy: -456.344 where: short stacking energy: -208.338 Base-Backbone interact. energy: -1.237 local terms energy: -215.914372 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -709.278894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.278894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.278894 (E_RNA) where: Base-Base interactions energy: -488.009 where: short stacking energy: -223.832 Base-Backbone interact. energy: -0.667 local terms energy: -220.602028 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -61.689 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -672.339812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.339812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.339812 (E_RNA) where: Base-Base interactions energy: -472.028 where: short stacking energy: -204.034 Base-Backbone interact. energy: -1.143 local terms energy: -199.168699 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -569.604129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.604129 (E_RNA) where: Base-Base interactions energy: -380.573 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.917 local terms energy: -188.113914 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -39.501 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -516.867944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.867944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.867944 (E_RNA) where: Base-Base interactions energy: -335.933 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.405 local terms energy: -180.530462 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -401.237070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.237070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.237070 (E_RNA) where: Base-Base interactions energy: -239.220 where: short stacking energy: -114.201 Base-Backbone interact. energy: -0.710 local terms energy: -161.307260 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -25.228 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -344.357329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.357329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.357329 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -104.666 Base-Backbone interact. energy: 0.263 local terms energy: -138.390030 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -230.382852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.382852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.382852 (E_RNA) where: Base-Base interactions energy: -83.398 where: short stacking energy: -53.303 Base-Backbone interact. energy: -0.704 local terms energy: -146.280819 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: 2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -753.973328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.973328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.973328 (E_RNA) where: Base-Base interactions energy: -517.850 where: short stacking energy: -214.856 Base-Backbone interact. energy: -0.019 local terms energy: -236.103615 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -736.966798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.966798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.966798 (E_RNA) where: Base-Base interactions energy: -510.368 where: short stacking energy: -214.805 Base-Backbone interact. energy: -0.403 local terms energy: -226.195733 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -63.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -675.823685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.823685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.823685 (E_RNA) where: Base-Base interactions energy: -463.630 where: short stacking energy: -189.243 Base-Backbone interact. energy: -0.712 local terms energy: -211.481988 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -47.714 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: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -668.671430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.671430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.671430 (E_RNA) where: Base-Base interactions energy: -451.590 where: short stacking energy: -184.947 Base-Backbone interact. energy: -0.052 local terms energy: -217.029350 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -663.852991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.852991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.852991 (E_RNA) where: Base-Base interactions energy: -468.341 where: short stacking energy: -204.870 Base-Backbone interact. energy: -0.970 local terms energy: -194.541642 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -533.704927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.704927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.704927 (E_RNA) where: Base-Base interactions energy: -340.581 where: short stacking energy: -167.238 Base-Backbone interact. energy: -1.431 local terms energy: -191.692909 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -543.484741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.484741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.484741 (E_RNA) where: Base-Base interactions energy: -347.363 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.881 local terms energy: -195.241193 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -34.722 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -391.132568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.132568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.132568 (E_RNA) where: Base-Base interactions energy: -224.168 where: short stacking energy: -135.745 Base-Backbone interact. energy: -0.163 local terms energy: -166.801045 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -358.689909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.689909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.689909 (E_RNA) where: Base-Base interactions energy: -222.055 where: short stacking energy: -108.519 Base-Backbone interact. energy: -0.855 local terms energy: -135.780298 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -191.040653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.040653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.040653 (E_RNA) where: Base-Base interactions energy: -76.875 where: short stacking energy: -64.993 Base-Backbone interact. energy: -0.081 local terms energy: -114.084286 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -772.273651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.273651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.273651 (E_RNA) where: Base-Base interactions energy: -539.531 where: short stacking energy: -220.232 Base-Backbone interact. energy: -0.515 local terms energy: -232.227749 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -66.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -736.744206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.744206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.744206 (E_RNA) where: Base-Base interactions energy: -512.623 where: short stacking energy: -210.572 Base-Backbone interact. energy: -0.962 local terms energy: -223.158874 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -62.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -684.617335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.617335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.617335 (E_RNA) where: Base-Base interactions energy: -449.570 where: short stacking energy: -196.002 Base-Backbone interact. energy: -1.861 local terms energy: -233.185894 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -60.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -672.369478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.369478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.369478 (E_RNA) where: Base-Base interactions energy: -457.613 where: short stacking energy: -204.666 Base-Backbone interact. energy: -0.933 local terms energy: -213.822970 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -642.223099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.223099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.223099 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -189.408 Base-Backbone interact. energy: 0.440 local terms energy: -214.087715 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -509.465709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.465709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.465709 (E_RNA) where: Base-Base interactions energy: -309.828 where: short stacking energy: -159.591 Base-Backbone interact. energy: 1.096 local terms energy: -200.734596 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -526.735394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.735394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.735394 (E_RNA) where: Base-Base interactions energy: -342.454 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.825 local terms energy: -183.456105 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -357.458785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.458785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.458785 (E_RNA) where: Base-Base interactions energy: -209.056 where: short stacking energy: -129.794 Base-Backbone interact. energy: -0.335 local terms energy: -148.067849 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -17.930 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -252.922388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.922388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.922388 (E_RNA) where: Base-Base interactions energy: -122.261 where: short stacking energy: -72.051 Base-Backbone interact. energy: 1.015 local terms energy: -131.676545 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -372.176030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.176030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.176030 (E_RNA) where: Base-Base interactions energy: -226.567 where: short stacking energy: -103.064 Base-Backbone interact. energy: 0.020 local terms energy: -145.629197 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -786.474312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.474312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.474312 (E_RNA) where: Base-Base interactions energy: -557.178 where: short stacking energy: -217.940 Base-Backbone interact. energy: -0.199 local terms energy: -229.097041 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -739.447241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.447241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.447241 (E_RNA) where: Base-Base interactions energy: -514.077 where: short stacking energy: -212.459 Base-Backbone interact. energy: 1.013 local terms energy: -226.383592 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -68.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -697.826734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.826734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.826734 (E_RNA) where: Base-Base interactions energy: -479.720 where: short stacking energy: -214.308 Base-Backbone interact. energy: 5.326 local terms energy: -223.433090 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -57.657 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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -680.428295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.428295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.428295 (E_RNA) where: Base-Base interactions energy: -459.218 where: short stacking energy: -203.397 Base-Backbone interact. energy: 1.618 local terms energy: -222.829063 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -652.017233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.017233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.017233 (E_RNA) where: Base-Base interactions energy: -440.328 where: short stacking energy: -194.461 Base-Backbone interact. energy: -0.166 local terms energy: -211.523259 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -513.425699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.425699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.425699 (E_RNA) where: Base-Base interactions energy: -334.200 where: short stacking energy: -154.778 Base-Backbone interact. energy: -1.303 local terms energy: -177.922356 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -525.998745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.998745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.998745 (E_RNA) where: Base-Base interactions energy: -346.343 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.927 local terms energy: -178.729424 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -360.617610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.617610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.617610 (E_RNA) where: Base-Base interactions energy: -223.623 where: short stacking energy: -131.657 Base-Backbone interact. energy: -2.649 local terms energy: -134.345887 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -278.237022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.237022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.237022 (E_RNA) where: Base-Base interactions energy: -141.087 where: short stacking energy: -76.972 Base-Backbone interact. energy: -1.146 local terms energy: -136.003888 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -370.396771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.396771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.396771 (E_RNA) where: Base-Base interactions energy: -234.992 where: short stacking energy: -106.323 Base-Backbone interact. energy: 2.832 local terms energy: -138.237018 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -8.503 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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -754.477876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.477876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.477876 (E_RNA) where: Base-Base interactions energy: -523.854 where: short stacking energy: -219.173 Base-Backbone interact. energy: -2.175 local terms energy: -228.448867 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -759.274395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.274395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.274395 (E_RNA) where: Base-Base interactions energy: -543.040 where: short stacking energy: -206.398 Base-Backbone interact. energy: -0.974 local terms energy: -215.260319 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -61.739 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -687.414510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.414510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.414510 (E_RNA) where: Base-Base interactions energy: -460.076 where: short stacking energy: -204.742 Base-Backbone interact. energy: -1.237 local terms energy: -226.101621 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -56.180 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: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -699.398702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.398702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.398702 (E_RNA) where: Base-Base interactions energy: -471.596 where: short stacking energy: -203.502 Base-Backbone interact. energy: -1.081 local terms energy: -226.721320 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -661.067088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.067088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.067088 (E_RNA) where: Base-Base interactions energy: -444.329 where: short stacking energy: -202.953 Base-Backbone interact. energy: -0.995 local terms energy: -215.742592 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -555.524154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524154 (E_RNA) where: Base-Base interactions energy: -364.701 where: short stacking energy: -183.687 Base-Backbone interact. energy: -0.937 local terms energy: -189.886066 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -500.585826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.585826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.585826 (E_RNA) where: Base-Base interactions energy: -335.741 where: short stacking energy: -148.201 Base-Backbone interact. energy: -1.624 local terms energy: -163.220173 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -344.586753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.586753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.586753 (E_RNA) where: Base-Base interactions energy: -177.709 where: short stacking energy: -101.201 Base-Backbone interact. energy: 1.825 local terms energy: -168.703148 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -311.738406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.738406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.738406 (E_RNA) where: Base-Base interactions energy: -179.648 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.360 local terms energy: -131.730279 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -10.864 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -275.447658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.447658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.447658 (E_RNA) where: Base-Base interactions energy: -140.974 where: short stacking energy: -86.228 Base-Backbone interact. energy: -0.757 local terms energy: -133.716807 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -18.156 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: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -746.283792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.283792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.283792 (E_RNA) where: Base-Base interactions energy: -507.185 where: short stacking energy: -232.030 Base-Backbone interact. energy: -1.645 local terms energy: -237.453345 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -68.347 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -735.800619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.800619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.800619 (E_RNA) where: Base-Base interactions energy: -515.618 where: short stacking energy: -221.027 Base-Backbone interact. energy: 1.419 local terms energy: -221.601332 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -685.449520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.449520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.449520 (E_RNA) where: Base-Base interactions energy: -464.057 where: short stacking energy: -205.890 Base-Backbone interact. energy: -1.404 local terms energy: -219.988428 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -677.582609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.582609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.582609 (E_RNA) where: Base-Base interactions energy: -449.251 where: short stacking energy: -203.408 Base-Backbone interact. energy: -1.967 local terms energy: -226.364596 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -62.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -657.778789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.778789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.778789 (E_RNA) where: Base-Base interactions energy: -465.671 where: short stacking energy: -222.447 Base-Backbone interact. energy: -2.079 local terms energy: -190.028802 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -62.630 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: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -605.247936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.247936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.247936 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -183.163 Base-Backbone interact. energy: -1.054 local terms energy: -203.350451 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -50.417 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: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -534.144853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.144853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.144853 (E_RNA) where: Base-Base interactions energy: -349.632 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.924 local terms energy: -183.589751 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -319.872290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.872290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.872290 (E_RNA) where: Base-Base interactions energy: -176.358 where: short stacking energy: -111.726 Base-Backbone interact. energy: -2.113 local terms energy: -141.401355 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -7.610 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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -315.195647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.195647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.195647 (E_RNA) where: Base-Base interactions energy: -182.616 where: short stacking energy: -109.211 Base-Backbone interact. energy: -1.304 local terms energy: -131.275766 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -241.366322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.366322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.366322 (E_RNA) where: Base-Base interactions energy: -121.469 where: short stacking energy: -79.900 Base-Backbone interact. energy: -0.527 local terms energy: -119.370309 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -768.212823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.212823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.212823 (E_RNA) where: Base-Base interactions energy: -519.672 where: short stacking energy: -232.395 Base-Backbone interact. energy: -1.129 local terms energy: -247.411306 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -723.141967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.141967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.141967 (E_RNA) where: Base-Base interactions energy: -485.994 where: short stacking energy: -206.892 Base-Backbone interact. energy: -2.106 local terms energy: -235.042086 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -64.744 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -673.707228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.707228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.707228 (E_RNA) where: Base-Base interactions energy: -463.804 where: short stacking energy: -201.403 Base-Backbone interact. energy: -0.144 local terms energy: -209.759894 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -676.331040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.331040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.331040 (E_RNA) where: Base-Base interactions energy: -455.005 where: short stacking energy: -204.451 Base-Backbone interact. energy: -1.195 local terms energy: -220.131125 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -60.858 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -646.611065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.611065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.611065 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -207.045 Base-Backbone interact. energy: -0.491 local terms energy: -214.010457 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -619.564089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.564089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.564089 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -182.988 Base-Backbone interact. energy: -0.402 local terms energy: -204.673374 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -537.131783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.131783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131783 (E_RNA) where: Base-Base interactions energy: -356.894 where: short stacking energy: -164.755 Base-Backbone interact. energy: 1.399 local terms energy: -181.636513 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -42.913 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -337.794482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.794482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.794482 (E_RNA) where: Base-Base interactions energy: -197.269 where: short stacking energy: -109.923 Base-Backbone interact. energy: -0.265 local terms energy: -140.259714 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -15.401 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: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -253.036794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.036794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.036794 (E_RNA) where: Base-Base interactions energy: -113.936 where: short stacking energy: -70.968 Base-Backbone interact. energy: -1.199 local terms energy: -137.902076 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -289.361142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.361142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.361142 (E_RNA) where: Base-Base interactions energy: -159.589 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.379 local terms energy: -129.392646 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -9.800 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: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -766.110543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.110543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.110543 (E_RNA) where: Base-Base interactions energy: -515.010 where: short stacking energy: -227.119 Base-Backbone interact. energy: -0.385 local terms energy: -250.715633 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -67.920 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: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -741.742623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.742623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.742623 (E_RNA) where: Base-Base interactions energy: -509.388 where: short stacking energy: -215.081 Base-Backbone interact. energy: -0.070 local terms energy: -232.284661 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -695.901135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.901135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.901135 (E_RNA) where: Base-Base interactions energy: -467.981 where: short stacking energy: -209.288 Base-Backbone interact. energy: -0.895 local terms energy: -227.024619 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -691.700084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.700084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.700084 (E_RNA) where: Base-Base interactions energy: -476.013 where: short stacking energy: -206.004 Base-Backbone interact. energy: -0.946 local terms energy: -214.741393 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -596.544885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.544885 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -191.429 Base-Backbone interact. energy: -0.264 local terms energy: -196.061756 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -53.090 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -621.962620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.962620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.962620 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -197.055 Base-Backbone interact. energy: 1.675 local terms energy: -200.994388 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -546.521079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.521079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.521079 (E_RNA) where: Base-Base interactions energy: -363.952 where: short stacking energy: -164.236 Base-Backbone interact. energy: 1.061 local terms energy: -183.629571 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -328.357763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.357763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.357763 (E_RNA) where: Base-Base interactions energy: -171.484 where: short stacking energy: -103.844 Base-Backbone interact. energy: 5.188 local terms energy: -162.061076 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -226.089666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.089666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.089666 (E_RNA) where: Base-Base interactions energy: -85.076 where: short stacking energy: -77.735 Base-Backbone interact. energy: 1.151 local terms energy: -142.164896 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -12.421 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: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -296.832846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.832846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.832846 (E_RNA) where: Base-Base interactions energy: -167.711 where: short stacking energy: -83.596 Base-Backbone interact. energy: -2.726 local terms energy: -126.396106 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: 2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -752.809537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.809537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.809537 (E_RNA) where: Base-Base interactions energy: -501.073 where: short stacking energy: -218.296 Base-Backbone interact. energy: -2.453 local terms energy: -249.283242 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -730.368588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.368588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.368588 (E_RNA) where: Base-Base interactions energy: -518.103 where: short stacking energy: -219.307 Base-Backbone interact. energy: -1.577 local terms energy: -210.688818 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -69.343 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: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -710.890115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.890115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.890115 (E_RNA) where: Base-Base interactions energy: -491.850 where: short stacking energy: -218.836 Base-Backbone interact. energy: 2.768 local terms energy: -221.807710 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -699.915087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.915087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.915087 (E_RNA) where: Base-Base interactions energy: -480.620 where: short stacking energy: -209.145 Base-Backbone interact. energy: 0.544 local terms energy: -219.839297 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -56.820 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: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -617.118905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.118905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.118905 (E_RNA) where: Base-Base interactions energy: -422.665 where: short stacking energy: -197.778 Base-Backbone interact. energy: 0.388 local terms energy: -194.842082 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -55.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -592.605442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.605442 (E_RNA) where: Base-Base interactions energy: -381.250 where: short stacking energy: -183.484 Base-Backbone interact. energy: -0.611 local terms energy: -210.744612 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -506.289384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.289384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.289384 (E_RNA) where: Base-Base interactions energy: -346.852 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.543 local terms energy: -158.893856 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -316.544167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.544167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.544167 (E_RNA) where: Base-Base interactions energy: -166.763 where: short stacking energy: -99.263 Base-Backbone interact. energy: -1.577 local terms energy: -148.204394 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -10.117 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: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -295.449677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.449677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.449677 (E_RNA) where: Base-Base interactions energy: -154.297 where: short stacking energy: -72.179 Base-Backbone interact. energy: 2.089 local terms energy: -143.241560 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -28.821 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -195.319653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.319653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.319653 (E_RNA) where: Base-Base interactions energy: -76.343 where: short stacking energy: -49.953 Base-Backbone interact. energy: -0.882 local terms energy: -118.094808 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: 2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -764.993875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.993875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.993875 (E_RNA) where: Base-Base interactions energy: -530.844 where: short stacking energy: -224.562 Base-Backbone interact. energy: -1.439 local terms energy: -232.710679 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -739.354424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.354424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.354424 (E_RNA) where: Base-Base interactions energy: -500.977 where: short stacking energy: -211.374 Base-Backbone interact. energy: -0.728 local terms energy: -237.649272 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -61.634 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -715.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.179458 (E_RNA) where: Base-Base interactions energy: -486.049 where: short stacking energy: -208.627 Base-Backbone interact. energy: -0.748 local terms energy: -228.383354 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -64.707 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -677.484918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.484918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.484918 (E_RNA) where: Base-Base interactions energy: -468.803 where: short stacking energy: -210.340 Base-Backbone interact. energy: 0.829 local terms energy: -209.510875 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -612.933810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.933810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.933810 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -194.822 Base-Backbone interact. energy: -0.302 local terms energy: -202.891465 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -541.803196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.803196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.803196 (E_RNA) where: Base-Base interactions energy: -348.176 where: short stacking energy: -153.210 Base-Backbone interact. energy: -1.311 local terms energy: -192.316585 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -42.243 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: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -495.458663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.458663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.458663 (E_RNA) where: Base-Base interactions energy: -322.781 where: short stacking energy: -156.013 Base-Backbone interact. energy: 0.418 local terms energy: -173.095773 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -37.662 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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -362.276595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.276595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.276595 (E_RNA) where: Base-Base interactions energy: -206.740 where: short stacking energy: -97.291 Base-Backbone interact. energy: -1.060 local terms energy: -154.476562 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -15.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -308.577455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.577455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.577455 (E_RNA) where: Base-Base interactions energy: -174.320 where: short stacking energy: -98.732 Base-Backbone interact. energy: -0.111 local terms energy: -134.146767 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -200.380683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.380683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.380683 (E_RNA) where: Base-Base interactions energy: -73.744 where: short stacking energy: -73.702 Base-Backbone interact. energy: 0.776 local terms energy: -127.413166 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -13.496 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -763.226354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.226354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.226354 (E_RNA) where: Base-Base interactions energy: -530.280 where: short stacking energy: -225.268 Base-Backbone interact. energy: -0.996 local terms energy: -231.950357 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -735.064091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.064091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.064091 (E_RNA) where: Base-Base interactions energy: -506.369 where: short stacking energy: -232.415 Base-Backbone interact. energy: -0.968 local terms energy: -227.727054 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -720.672963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.672963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.672963 (E_RNA) where: Base-Base interactions energy: -500.193 where: short stacking energy: -219.776 Base-Backbone interact. energy: -1.171 local terms energy: -219.308992 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -56.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -708.673142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.673142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.673142 (E_RNA) where: Base-Base interactions energy: -480.885 where: short stacking energy: -210.695 Base-Backbone interact. energy: -1.857 local terms energy: -225.930992 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -55.917 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -566.292695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.292695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.292695 (E_RNA) where: Base-Base interactions energy: -364.566 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.712 local terms energy: -201.014720 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -597.806474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.806474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.806474 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -183.726 Base-Backbone interact. energy: -0.394 local terms energy: -197.469647 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -527.782920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.782920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.782920 (E_RNA) where: Base-Base interactions energy: -362.058 where: short stacking energy: -158.656 Base-Backbone interact. energy: 0.177 local terms energy: -165.901854 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -380.935886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.935886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.935886 (E_RNA) where: Base-Base interactions energy: -238.132 where: short stacking energy: -108.015 Base-Backbone interact. energy: -1.083 local terms energy: -141.720838 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -19.658 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -326.926525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.926525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.926525 (E_RNA) where: Base-Base interactions energy: -177.821 where: short stacking energy: -80.566 Base-Backbone interact. energy: 2.839 local terms energy: -151.945411 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -204.634148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.634148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.634148 (E_RNA) where: Base-Base interactions energy: -86.708 where: short stacking energy: -78.825 Base-Backbone interact. energy: -0.265 local terms energy: -117.660918 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -8.312 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -753.413489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.413489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.413489 (E_RNA) where: Base-Base interactions energy: -510.399 where: short stacking energy: -218.188 Base-Backbone interact. energy: -0.955 local terms energy: -242.059482 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -723.654339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.654339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.654339 (E_RNA) where: Base-Base interactions energy: -501.191 where: short stacking energy: -203.827 Base-Backbone interact. energy: 1.863 local terms energy: -224.326983 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -726.958080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.958080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.958080 (E_RNA) where: Base-Base interactions energy: -492.504 where: short stacking energy: -209.263 Base-Backbone interact. energy: -1.715 local terms energy: -232.739373 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -63.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -695.438197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.438197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.438197 (E_RNA) where: Base-Base interactions energy: -479.552 where: short stacking energy: -211.259 Base-Backbone interact. energy: 0.126 local terms energy: -216.011754 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -578.588770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.588770 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -186.643 Base-Backbone interact. energy: -1.207 local terms energy: -179.790644 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -44.851 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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -626.308495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.308495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.308495 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -192.204 Base-Backbone interact. energy: 0.930 local terms energy: -184.144848 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -51.087 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: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -519.199913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.199913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.199913 (E_RNA) where: Base-Base interactions energy: -327.250 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.490 local terms energy: -191.459597 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -370.412910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.412910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.412910 (E_RNA) where: Base-Base interactions energy: -214.307 where: short stacking energy: -116.913 Base-Backbone interact. energy: -0.277 local terms energy: -155.829144 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -359.970844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.970844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.970844 (E_RNA) where: Base-Base interactions energy: -213.258 where: short stacking energy: -108.170 Base-Backbone interact. energy: -2.051 local terms energy: -144.661900 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -16.905 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: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -216.047788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.047788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.047788 (E_RNA) where: Base-Base interactions energy: -85.982 where: short stacking energy: -53.271 Base-Backbone interact. energy: -1.013 local terms energy: -129.052103 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -749.781832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.781832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.781832 (E_RNA) where: Base-Base interactions energy: -504.541 where: short stacking energy: -214.980 Base-Backbone interact. energy: -0.227 local terms energy: -245.013823 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -70.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -765.158873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.158873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.158873 (E_RNA) where: Base-Base interactions energy: -521.310 where: short stacking energy: -223.462 Base-Backbone interact. energy: -1.420 local terms energy: -242.428385 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -728.904006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.904006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.904006 (E_RNA) where: Base-Base interactions energy: -493.313 where: short stacking energy: -214.927 Base-Backbone interact. energy: -1.657 local terms energy: -233.934179 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -66.366 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -688.334870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.334870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.334870 (E_RNA) where: Base-Base interactions energy: -480.996 where: short stacking energy: -195.894 Base-Backbone interact. energy: -0.167 local terms energy: -207.171478 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -638.695083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.695083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.695083 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -194.980 Base-Backbone interact. energy: -0.519 local terms energy: -205.057318 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -61.746 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -555.234784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.234784 (E_RNA) where: Base-Base interactions energy: -372.860 where: short stacking energy: -174.548 Base-Backbone interact. energy: -0.649 local terms energy: -181.725921 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -513.400629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.400629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.400629 (E_RNA) where: Base-Base interactions energy: -326.779 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.414 local terms energy: -186.206960 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -40.966 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -321.780690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.780690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.780690 (E_RNA) where: Base-Base interactions energy: -170.321 where: short stacking energy: -90.369 Base-Backbone interact. energy: 1.996 local terms energy: -153.455670 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -367.288769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.288769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.288769 (E_RNA) where: Base-Base interactions energy: -241.114 where: short stacking energy: -106.774 Base-Backbone interact. energy: -0.665 local terms energy: -125.510002 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -209.677899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.677899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.677899 (E_RNA) where: Base-Base interactions energy: -67.450 where: short stacking energy: -56.991 Base-Backbone interact. energy: -1.252 local terms energy: -140.975948 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -744.245237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.245237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.245237 (E_RNA) where: Base-Base interactions energy: -507.600 where: short stacking energy: -216.214 Base-Backbone interact. energy: 0.361 local terms energy: -237.006947 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -737.910310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.910310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.910310 (E_RNA) where: Base-Base interactions energy: -518.601 where: short stacking energy: -232.363 Base-Backbone interact. energy: -1.068 local terms energy: -218.241472 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -736.705897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.705897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.705897 (E_RNA) where: Base-Base interactions energy: -516.550 where: short stacking energy: -221.565 Base-Backbone interact. energy: -0.143 local terms energy: -220.013123 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -688.871751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.871751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.871751 (E_RNA) where: Base-Base interactions energy: -474.224 where: short stacking energy: -220.170 Base-Backbone interact. energy: -1.321 local terms energy: -213.326527 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -627.411253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.411253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.411253 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -212.598 Base-Backbone interact. energy: 1.445 local terms energy: -199.141481 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -536.246137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.246137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.246137 (E_RNA) where: Base-Base interactions energy: -347.599 where: short stacking energy: -164.709 Base-Backbone interact. energy: -1.001 local terms energy: -187.645589 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -516.388139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.388139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.388139 (E_RNA) where: Base-Base interactions energy: -338.100 where: short stacking energy: -153.070 Base-Backbone interact. energy: -2.660 local terms energy: -175.627727 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -398.997235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.997235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.997235 (E_RNA) where: Base-Base interactions energy: -250.152 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.353 local terms energy: -148.492219 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -27.430 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -319.751872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.751872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.751872 (E_RNA) where: Base-Base interactions energy: -171.767 where: short stacking energy: -89.353 Base-Backbone interact. energy: 0.600 local terms energy: -148.584980 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -195.066114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.066114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.066114 (E_RNA) where: Base-Base interactions energy: -67.938 where: short stacking energy: -58.509 Base-Backbone interact. energy: 2.598 local terms energy: -129.725896 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -749.196369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.196369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.196369 (E_RNA) where: Base-Base interactions energy: -516.789 where: short stacking energy: -224.660 Base-Backbone interact. energy: -1.856 local terms energy: -230.551799 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -746.306961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.306961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.306961 (E_RNA) where: Base-Base interactions energy: -508.451 where: short stacking energy: -220.593 Base-Backbone interact. energy: -0.960 local terms energy: -236.895504 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -61.098 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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -707.757666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.757666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.757666 (E_RNA) where: Base-Base interactions energy: -471.814 where: short stacking energy: -203.812 Base-Backbone interact. energy: -0.023 local terms energy: -235.921257 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -61.903 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -710.994020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.994020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.994020 (E_RNA) where: Base-Base interactions energy: -499.162 where: short stacking energy: -216.892 Base-Backbone interact. energy: -1.562 local terms energy: -210.269704 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -60.011 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: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -625.400297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.400297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.400297 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -198.591 Base-Backbone interact. energy: -0.153 local terms energy: -211.420059 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -517.262954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.262954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.262954 (E_RNA) where: Base-Base interactions energy: -334.250 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.227 local terms energy: -182.785616 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -532.593862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.593862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.593862 (E_RNA) where: Base-Base interactions energy: -346.778 where: short stacking energy: -149.069 Base-Backbone interact. energy: 3.112 local terms energy: -188.927890 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -392.034521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.034521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.034521 (E_RNA) where: Base-Base interactions energy: -239.504 where: short stacking energy: -111.044 Base-Backbone interact. energy: 0.545 local terms energy: -153.075250 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -298.182553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.182553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.182553 (E_RNA) where: Base-Base interactions energy: -169.460 where: short stacking energy: -98.746 Base-Backbone interact. energy: -0.723 local terms energy: -127.999650 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -16.953 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -198.391832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.391832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.391832 (E_RNA) where: Base-Base interactions energy: -66.743 where: short stacking energy: -47.319 Base-Backbone interact. energy: -0.062 local terms energy: -131.586854 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: 8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -760.646535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.646535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.646535 (E_RNA) where: Base-Base interactions energy: -528.417 where: short stacking energy: -220.664 Base-Backbone interact. energy: -0.863 local terms energy: -231.367213 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -63.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -734.388369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.388369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.388369 (E_RNA) where: Base-Base interactions energy: -501.751 where: short stacking energy: -211.816 Base-Backbone interact. energy: -0.455 local terms energy: -232.182047 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -723.729344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.729344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.729344 (E_RNA) where: Base-Base interactions energy: -494.399 where: short stacking energy: -216.648 Base-Backbone interact. energy: -0.352 local terms energy: -228.977832 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -634.059289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.059289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.059289 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -196.382 Base-Backbone interact. energy: 0.375 local terms energy: -215.476169 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -677.920508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.920508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.920508 (E_RNA) where: Base-Base interactions energy: -462.994 where: short stacking energy: -199.434 Base-Backbone interact. energy: -1.145 local terms energy: -213.781187 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -521.902154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.902154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902154 (E_RNA) where: Base-Base interactions energy: -334.138 where: short stacking energy: -156.173 Base-Backbone interact. energy: 0.422 local terms energy: -188.185821 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -36.946 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -495.354397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.354397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.354397 (E_RNA) where: Base-Base interactions energy: -310.457 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.547 local terms energy: -184.349651 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -393.892558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.892558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.892558 (E_RNA) where: Base-Base interactions energy: -237.091 where: short stacking energy: -118.312 Base-Backbone interact. energy: 5.039 local terms energy: -161.840212 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -297.659100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.659100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.659100 (E_RNA) where: Base-Base interactions energy: -163.844 where: short stacking energy: -105.921 Base-Backbone interact. energy: -0.815 local terms energy: -132.999879 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -231.661929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.661929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.661929 (E_RNA) where: Base-Base interactions energy: -105.581 where: short stacking energy: -70.396 Base-Backbone interact. energy: -0.779 local terms energy: -125.302308 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -773.085106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.085106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.085106 (E_RNA) where: Base-Base interactions energy: -529.596 where: short stacking energy: -218.295 Base-Backbone interact. energy: -1.110 local terms energy: -242.378835 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -728.681123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.681123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.681123 (E_RNA) where: Base-Base interactions energy: -497.244 where: short stacking energy: -215.622 Base-Backbone interact. energy: -0.146 local terms energy: -231.291855 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -706.492106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.492106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.492106 (E_RNA) where: Base-Base interactions energy: -483.232 where: short stacking energy: -213.228 Base-Backbone interact. energy: -0.591 local terms energy: -222.669209 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -61.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -631.104486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.104486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.104486 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -198.292 Base-Backbone interact. energy: -0.445 local terms energy: -209.142650 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -53.426 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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -678.511925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.511925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.511925 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -201.783 Base-Backbone interact. energy: -1.328 local terms energy: -226.296398 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -60.203 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: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -504.123795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.123795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.123795 (E_RNA) where: Base-Base interactions energy: -313.730 where: short stacking energy: -150.777 Base-Backbone interact. energy: -1.018 local terms energy: -189.375632 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -523.439525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.439525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.439525 (E_RNA) where: Base-Base interactions energy: -345.305 where: short stacking energy: -148.772 Base-Backbone interact. energy: 3.810 local terms energy: -181.944432 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -396.821634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.821634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.821634 (E_RNA) where: Base-Base interactions energy: -251.677 where: short stacking energy: -118.038 Base-Backbone interact. energy: -0.577 local terms energy: -144.567579 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -23.700 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -303.573827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.573827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.573827 (E_RNA) where: Base-Base interactions energy: -158.949 where: short stacking energy: -94.315 Base-Backbone interact. energy: -0.636 local terms energy: -143.989652 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -196.395116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.395116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.395116 (E_RNA) where: Base-Base interactions energy: -61.191 where: short stacking energy: -49.163 Base-Backbone interact. energy: -0.273 local terms energy: -134.930903 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -7.870 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -754.964468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.964468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.964468 (E_RNA) where: Base-Base interactions energy: -516.291 where: short stacking energy: -210.464 Base-Backbone interact. energy: 0.117 local terms energy: -238.789677 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -62.711 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -733.375334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.375334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.375334 (E_RNA) where: Base-Base interactions energy: -504.220 where: short stacking energy: -213.667 Base-Backbone interact. energy: -0.368 local terms energy: -228.787392 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -715.655478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.655478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.655478 (E_RNA) where: Base-Base interactions energy: -496.690 where: short stacking energy: -217.487 Base-Backbone interact. energy: -1.801 local terms energy: -217.164598 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -66.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -679.666824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.666824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.666824 (E_RNA) where: Base-Base interactions energy: -475.219 where: short stacking energy: -199.673 Base-Backbone interact. energy: 0.571 local terms energy: -205.019035 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -635.665418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.665418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.665418 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -196.543 Base-Backbone interact. energy: -0.319 local terms energy: -213.474167 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -56.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -556.787683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.787683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787683 (E_RNA) where: Base-Base interactions energy: -373.353 where: short stacking energy: -165.644 Base-Backbone interact. energy: -2.038 local terms energy: -181.396904 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -473.299292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.299292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.299292 (E_RNA) where: Base-Base interactions energy: -297.682 where: short stacking energy: -136.783 Base-Backbone interact. energy: -1.387 local terms energy: -174.230229 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -22.811 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -484.516218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.516218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.516218 (E_RNA) where: Base-Base interactions energy: -312.475 where: short stacking energy: -134.464 Base-Backbone interact. energy: -1.292 local terms energy: -170.748704 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -18.975 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -313.825742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.825742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.825742 (E_RNA) where: Base-Base interactions energy: -181.043 where: short stacking energy: -92.512 Base-Backbone interact. energy: -2.737 local terms energy: -130.045479 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -8.217 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -208.092601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.092601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.092601 (E_RNA) where: Base-Base interactions energy: -84.906 where: short stacking energy: -62.687 Base-Backbone interact. energy: -0.133 local terms energy: -123.053041 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -9.191 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -741.461850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.461850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.461850 (E_RNA) where: Base-Base interactions energy: -513.018 where: short stacking energy: -212.274 Base-Backbone interact. energy: -0.922 local terms energy: -227.522164 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -63.246 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: 282 Temperature: 0.950000 Total energy: -732.520402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.520402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.520402 (E_RNA) where: Base-Base interactions energy: -509.061 where: short stacking energy: -216.283 Base-Backbone interact. energy: -2.710 local terms energy: -220.748765 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -711.312581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.312581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.312581 (E_RNA) where: Base-Base interactions energy: -500.623 where: short stacking energy: -206.315 Base-Backbone interact. energy: -0.469 local terms energy: -210.220619 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -682.015254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.015254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.015254 (E_RNA) where: Base-Base interactions energy: -472.162 where: short stacking energy: -201.848 Base-Backbone interact. energy: -1.067 local terms energy: -208.786743 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -621.006238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.006238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.006238 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -189.578 Base-Backbone interact. energy: -2.024 local terms energy: -203.329395 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -542.558297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.558297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.558297 (E_RNA) where: Base-Base interactions energy: -355.954 where: short stacking energy: -164.477 Base-Backbone interact. energy: -2.216 local terms energy: -184.388525 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -482.126155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.126155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.126155 (E_RNA) where: Base-Base interactions energy: -315.942 where: short stacking energy: -154.272 Base-Backbone interact. energy: -1.407 local terms energy: -164.777181 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -462.035569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.035569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.035569 (E_RNA) where: Base-Base interactions energy: -298.496 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.145 local terms energy: -163.394545 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -34.850 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: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -355.704123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.704123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.704123 (E_RNA) where: Base-Base interactions energy: -203.647 where: short stacking energy: -118.464 Base-Backbone interact. energy: 0.640 local terms energy: -152.697741 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -22.856 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -210.799867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.799867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.799867 (E_RNA) where: Base-Base interactions energy: -89.546 where: short stacking energy: -60.438 Base-Backbone interact. energy: 2.425 local terms energy: -123.678626 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: 11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -743.735707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.735707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.735707 (E_RNA) where: Base-Base interactions energy: -515.745 where: short stacking energy: -231.398 Base-Backbone interact. energy: -0.730 local terms energy: -227.261493 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -68.277 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: 283 Temperature: 0.950000 Total energy: -749.253014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.253014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.253014 (E_RNA) where: Base-Base interactions energy: -513.108 where: short stacking energy: -225.483 Base-Backbone interact. energy: -1.692 local terms energy: -234.452508 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -717.228338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.228338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.228338 (E_RNA) where: Base-Base interactions energy: -495.850 where: short stacking energy: -214.475 Base-Backbone interact. energy: -2.195 local terms energy: -219.183647 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -658.511518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.511518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.511518 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -206.419 Base-Backbone interact. energy: -0.755 local terms energy: -212.141081 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -685.962044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.962044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.962044 (E_RNA) where: Base-Base interactions energy: -481.860 where: short stacking energy: -209.296 Base-Backbone interact. energy: -1.561 local terms energy: -202.540989 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -524.790337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.790337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.790337 (E_RNA) where: Base-Base interactions energy: -343.854 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.817 local terms energy: -180.119698 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -491.506009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.506009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.506009 (E_RNA) where: Base-Base interactions energy: -327.178 where: short stacking energy: -158.377 Base-Backbone interact. energy: -1.648 local terms energy: -162.680548 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -485.996578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.996578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.996578 (E_RNA) where: Base-Base interactions energy: -303.901 where: short stacking energy: -139.207 Base-Backbone interact. energy: 0.136 local terms energy: -182.230997 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -40.823 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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -344.219596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.219596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.219596 (E_RNA) where: Base-Base interactions energy: -189.039 where: short stacking energy: -103.881 Base-Backbone interact. energy: 1.523 local terms energy: -156.703345 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -198.892723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.892723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.892723 (E_RNA) where: Base-Base interactions energy: -71.669 where: short stacking energy: -71.239 Base-Backbone interact. energy: -1.171 local terms energy: -126.053080 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: 5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -758.670017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.670017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.670017 (E_RNA) where: Base-Base interactions energy: -527.707 where: short stacking energy: -222.508 Base-Backbone interact. energy: -1.962 local terms energy: -229.000459 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -743.124534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.124534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.124534 (E_RNA) where: Base-Base interactions energy: -497.946 where: short stacking energy: -218.605 Base-Backbone interact. energy: -0.374 local terms energy: -244.804754 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -723.460957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.460957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.460957 (E_RNA) where: Base-Base interactions energy: -493.967 where: short stacking energy: -211.455 Base-Backbone interact. energy: -2.036 local terms energy: -227.457665 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -63.527 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: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -631.241379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.241379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.241379 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -205.933 Base-Backbone interact. energy: -0.834 local terms energy: -205.980961 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -59.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -697.502937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.502937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.502937 (E_RNA) where: Base-Base interactions energy: -478.621 where: short stacking energy: -212.167 Base-Backbone interact. energy: 2.863 local terms energy: -221.745648 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -529.659040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.659040 (E_RNA) where: Base-Base interactions energy: -355.856 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.250 local terms energy: -173.552787 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -486.628199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.628199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.628199 (E_RNA) where: Base-Base interactions energy: -320.741 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.747 local terms energy: -165.140627 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -453.748747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.748747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.748747 (E_RNA) where: Base-Base interactions energy: -306.289 where: short stacking energy: -144.604 Base-Backbone interact. energy: 4.103 local terms energy: -151.562201 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -23.452 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: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -343.436847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.436847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.436847 (E_RNA) where: Base-Base interactions energy: -192.398 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.098 local terms energy: -150.941475 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -188.448805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.448805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.448805 (E_RNA) where: Base-Base interactions energy: -64.966 where: short stacking energy: -55.259 Base-Backbone interact. energy: 2.762 local terms energy: -126.245282 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -4.941 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -757.358256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.358256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.358256 (E_RNA) where: Base-Base interactions energy: -524.294 where: short stacking energy: -224.837 Base-Backbone interact. energy: -2.135 local terms energy: -230.929513 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -65.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -744.713660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.713660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.713660 (E_RNA) where: Base-Base interactions energy: -517.400 where: short stacking energy: -223.984 Base-Backbone interact. energy: -1.258 local terms energy: -226.056343 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -63.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -717.418633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.418633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.418633 (E_RNA) where: Base-Base interactions energy: -482.764 where: short stacking energy: -218.284 Base-Backbone interact. energy: -0.853 local terms energy: -233.801305 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -66.324 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: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -721.276285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.276285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.276285 (E_RNA) where: Base-Base interactions energy: -489.436 where: short stacking energy: -207.428 Base-Backbone interact. energy: 0.279 local terms energy: -232.118919 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -613.384185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.384185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.384185 (E_RNA) where: Base-Base interactions energy: -401.407 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.680 local terms energy: -211.297270 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -50.161 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: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -522.932914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.932914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.932914 (E_RNA) where: Base-Base interactions energy: -331.585 where: short stacking energy: -154.461 Base-Backbone interact. energy: -1.353 local terms energy: -189.995055 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -406.485139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.485139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.485139 (E_RNA) where: Base-Base interactions energy: -256.134 where: short stacking energy: -121.807 Base-Backbone interact. energy: -1.692 local terms energy: -148.658906 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -419.196016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.196016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.196016 (E_RNA) where: Base-Base interactions energy: -254.195 where: short stacking energy: -127.952 Base-Backbone interact. energy: 2.388 local terms energy: -167.388679 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -24.626 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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -311.346135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.346135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.346135 (E_RNA) where: Base-Base interactions energy: -166.004 where: short stacking energy: -105.627 Base-Backbone interact. energy: -1.257 local terms energy: -144.085218 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -197.171748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.171748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.171748 (E_RNA) where: Base-Base interactions energy: -82.000 where: short stacking energy: -66.053 Base-Backbone interact. energy: -0.444 local terms energy: -114.727907 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -753.926856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.926856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.926856 (E_RNA) where: Base-Base interactions energy: -523.119 where: short stacking energy: -225.133 Base-Backbone interact. energy: 2.462 local terms energy: -233.269438 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -66.656 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: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -731.810743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.810743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.810743 (E_RNA) where: Base-Base interactions energy: -507.920 where: short stacking energy: -204.626 Base-Backbone interact. energy: -1.748 local terms energy: -222.142884 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -737.257026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.257026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.257026 (E_RNA) where: Base-Base interactions energy: -495.627 where: short stacking energy: -225.712 Base-Backbone interact. energy: -0.655 local terms energy: -240.974927 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -690.527611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.527611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.527611 (E_RNA) where: Base-Base interactions energy: -471.062 where: short stacking energy: -205.900 Base-Backbone interact. energy: -0.885 local terms energy: -218.581077 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -615.722684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.722684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.722684 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -193.277 Base-Backbone interact. energy: -0.371 local terms energy: -214.611866 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -570.780061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.780061 (E_RNA) where: Base-Base interactions energy: -385.688 where: short stacking energy: -174.219 Base-Backbone interact. energy: 6.057 local terms energy: -191.148883 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -39.093 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -441.914439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.914439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.914439 (E_RNA) where: Base-Base interactions energy: -276.747 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.011 local terms energy: -165.156746 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -423.110180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.110180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.110180 (E_RNA) where: Base-Base interactions energy: -272.015 where: short stacking energy: -130.906 Base-Backbone interact. energy: -0.307 local terms energy: -150.787908 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -313.586245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.586245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.586245 (E_RNA) where: Base-Base interactions energy: -172.393 where: short stacking energy: -92.010 Base-Backbone interact. energy: 0.274 local terms energy: -141.466617 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -232.632043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.632043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.632043 (E_RNA) where: Base-Base interactions energy: -113.776 where: short stacking energy: -78.710 Base-Backbone interact. energy: 1.802 local terms energy: -120.657924 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: 0.301 tors. eta vs tors. theta energy: -9.709 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: 287 Temperature: 0.900000 Total energy: -743.223463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.223463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.223463 (E_RNA) where: Base-Base interactions energy: -505.735 where: short stacking energy: -214.789 Base-Backbone interact. energy: -0.570 local terms energy: -236.918519 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -736.593673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.593673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.593673 (E_RNA) where: Base-Base interactions energy: -504.775 where: short stacking energy: -208.412 Base-Backbone interact. energy: -2.064 local terms energy: -229.755166 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -729.161515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.161515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.161515 (E_RNA) where: Base-Base interactions energy: -489.961 where: short stacking energy: -234.972 Base-Backbone interact. energy: -1.087 local terms energy: -238.112776 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -67.065 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: 287 Temperature: 1.050000 Total energy: -691.311108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.311108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.311108 (E_RNA) where: Base-Base interactions energy: -489.050 where: short stacking energy: -218.475 Base-Backbone interact. energy: -1.234 local terms energy: -201.027361 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -602.439956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.439956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.439956 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -180.941 Base-Backbone interact. energy: -1.590 local terms energy: -201.351355 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -46.385 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -572.691094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.691094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.691094 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.724 local terms energy: -190.858727 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -42.299 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -459.153239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.153239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.153239 (E_RNA) where: Base-Base interactions energy: -290.733 where: short stacking energy: -136.188 Base-Backbone interact. energy: -1.650 local terms energy: -166.770756 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -445.999985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.999985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.999985 (E_RNA) where: Base-Base interactions energy: -284.909 where: short stacking energy: -134.830 Base-Backbone interact. energy: 0.100 local terms energy: -161.190746 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -24.557 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -297.767278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.767278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.767278 (E_RNA) where: Base-Base interactions energy: -150.566 where: short stacking energy: -86.305 Base-Backbone interact. energy: 1.219 local terms energy: -148.420255 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -20.044 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -200.938665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.938665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.938665 (E_RNA) where: Base-Base interactions energy: -69.834 where: short stacking energy: -66.323 Base-Backbone interact. energy: 0.116 local terms energy: -131.220912 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -14.614 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: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -742.014334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.014334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.014334 (E_RNA) where: Base-Base interactions energy: -515.152 where: short stacking energy: -223.565 Base-Backbone interact. energy: -1.017 local terms energy: -225.844937 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -59.200 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -742.893370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.893370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.893370 (E_RNA) where: Base-Base interactions energy: -526.899 where: short stacking energy: -215.292 Base-Backbone interact. energy: -0.927 local terms energy: -215.067449 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -724.343800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.343800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.343800 (E_RNA) where: Base-Base interactions energy: -503.355 where: short stacking energy: -229.462 Base-Backbone interact. energy: 0.299 local terms energy: -221.288663 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -66.771 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: 288 Temperature: 1.050000 Total energy: -688.755751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.755751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.755751 (E_RNA) where: Base-Base interactions energy: -475.437 where: short stacking energy: -209.673 Base-Backbone interact. energy: -1.149 local terms energy: -212.169812 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -642.400078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.400078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.400078 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -195.855 Base-Backbone interact. energy: -0.158 local terms energy: -218.832298 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -55.739 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: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -565.100865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100865 (E_RNA) where: Base-Base interactions energy: -374.713 where: short stacking energy: -173.070 Base-Backbone interact. energy: -2.496 local terms energy: -187.891730 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -480.509027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.509027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.509027 (E_RNA) where: Base-Base interactions energy: -294.137 where: short stacking energy: -138.517 Base-Backbone interact. energy: -0.492 local terms energy: -185.880725 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -439.745005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.745005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.745005 (E_RNA) where: Base-Base interactions energy: -272.526 where: short stacking energy: -144.033 Base-Backbone interact. energy: -0.202 local terms energy: -167.016455 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -212.709073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.709073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.709073 (E_RNA) where: Base-Base interactions energy: -83.968 where: short stacking energy: -66.918 Base-Backbone interact. energy: -0.360 local terms energy: -128.380605 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: 3.607 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: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -294.952951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.952951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.952951 (E_RNA) where: Base-Base interactions energy: -157.882 where: short stacking energy: -81.452 Base-Backbone interact. energy: 0.489 local terms energy: -137.560405 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -752.247065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.247065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.247065 (E_RNA) where: Base-Base interactions energy: -517.049 where: short stacking energy: -234.868 Base-Backbone interact. energy: -1.225 local terms energy: -233.972749 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -65.439 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -737.743694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.743694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.743694 (E_RNA) where: Base-Base interactions energy: -490.392 where: short stacking energy: -225.633 Base-Backbone interact. energy: -0.909 local terms energy: -246.442598 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -718.319601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.319601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.319601 (E_RNA) where: Base-Base interactions energy: -493.835 where: short stacking energy: -201.498 Base-Backbone interact. energy: -0.885 local terms energy: -223.600048 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -52.389 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: 289 Temperature: 1.050000 Total energy: -690.011858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.011858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.011858 (E_RNA) where: Base-Base interactions energy: -492.871 where: short stacking energy: -209.897 Base-Backbone interact. energy: 4.090 local terms energy: -201.230717 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -622.288250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.288250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.288250 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -185.906 Base-Backbone interact. energy: -0.922 local terms energy: -201.435119 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -545.364606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.364606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.364606 (E_RNA) where: Base-Base interactions energy: -353.343 where: short stacking energy: -160.027 Base-Backbone interact. energy: -1.262 local terms energy: -190.760260 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -443.820461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.820461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.820461 (E_RNA) where: Base-Base interactions energy: -266.208 where: short stacking energy: -135.249 Base-Backbone interact. energy: -1.224 local terms energy: -176.389025 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -32.662 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -461.824143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.824143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.824143 (E_RNA) where: Base-Base interactions energy: -291.410 where: short stacking energy: -132.952 Base-Backbone interact. energy: -1.692 local terms energy: -168.722179 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -35.794 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: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -197.421476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.421476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.421476 (E_RNA) where: Base-Base interactions energy: -75.430 where: short stacking energy: -71.585 Base-Backbone interact. energy: 2.142 local terms energy: -124.133606 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: 5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -230.651700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.651700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.651700 (E_RNA) where: Base-Base interactions energy: -107.111 where: short stacking energy: -59.016 Base-Backbone interact. energy: 3.750 local terms energy: -127.291119 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -752.897742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.897742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.897742 (E_RNA) where: Base-Base interactions energy: -512.263 where: short stacking energy: -222.093 Base-Backbone interact. energy: -1.179 local terms energy: -239.455629 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -59.216 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: 290 Temperature: 0.950000 Total energy: -717.098830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.098830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.098830 (E_RNA) where: Base-Base interactions energy: -488.130 where: short stacking energy: -212.414 Base-Backbone interact. energy: -0.671 local terms energy: -228.298126 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -63.516 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: 290 Temperature: 1.000000 Total energy: -740.495999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.495999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.495999 (E_RNA) where: Base-Base interactions energy: -511.009 where: short stacking energy: -220.360 Base-Backbone interact. energy: -0.829 local terms energy: -228.657655 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -698.140499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.140499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.140499 (E_RNA) where: Base-Base interactions energy: -485.908 where: short stacking energy: -200.896 Base-Backbone interact. energy: -0.039 local terms energy: -212.194076 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -616.617322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.617322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.617322 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -188.090 Base-Backbone interact. energy: -0.017 local terms energy: -195.027133 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -575.011704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.011704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011704 (E_RNA) where: Base-Base interactions energy: -390.562 where: short stacking energy: -176.243 Base-Backbone interact. energy: 3.625 local terms energy: -188.074633 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -466.910120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.910120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.910120 (E_RNA) where: Base-Base interactions energy: -296.158 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.485 local terms energy: -170.267582 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -434.444159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.444159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.444159 (E_RNA) where: Base-Base interactions energy: -262.068 where: short stacking energy: -130.067 Base-Backbone interact. energy: 2.471 local terms energy: -174.846392 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -222.323531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.323531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.323531 (E_RNA) where: Base-Base interactions energy: -90.923 where: short stacking energy: -69.073 Base-Backbone interact. energy: 2.080 local terms energy: -133.480766 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.764 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -207.349701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.349701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.349701 (E_RNA) where: Base-Base interactions energy: -72.449 where: short stacking energy: -61.817 Base-Backbone interact. energy: -1.876 local terms energy: -133.024959 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -3.430 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: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -761.904369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.904369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.904369 (E_RNA) where: Base-Base interactions energy: -531.594 where: short stacking energy: -223.203 Base-Backbone interact. energy: -0.060 local terms energy: -230.251011 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -67.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -728.821776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.821776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.821776 (E_RNA) where: Base-Base interactions energy: -485.575 where: short stacking energy: -216.512 Base-Backbone interact. energy: -2.312 local terms energy: -240.935212 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -62.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -725.334653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.334653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.334653 (E_RNA) where: Base-Base interactions energy: -503.748 where: short stacking energy: -211.096 Base-Backbone interact. energy: 0.890 local terms energy: -222.477046 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -60.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -678.353014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.353014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.353014 (E_RNA) where: Base-Base interactions energy: -463.239 where: short stacking energy: -194.707 Base-Backbone interact. energy: -0.824 local terms energy: -214.290528 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -55.795 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -618.060529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.060529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.060529 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -191.015 Base-Backbone interact. energy: -1.311 local terms energy: -223.986847 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -548.331608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.331608 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -164.990 Base-Backbone interact. energy: 1.675 local terms energy: -182.344519 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -448.625025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.625025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.625025 (E_RNA) where: Base-Base interactions energy: -251.946 where: short stacking energy: -139.244 Base-Backbone interact. energy: -0.777 local terms energy: -195.901766 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -439.298030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.298030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.298030 (E_RNA) where: Base-Base interactions energy: -258.694 where: short stacking energy: -126.489 Base-Backbone interact. energy: -1.113 local terms energy: -179.490957 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -28.271 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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -229.396485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.396485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.396485 (E_RNA) where: Base-Base interactions energy: -102.017 where: short stacking energy: -69.342 Base-Backbone interact. energy: -1.413 local terms energy: -125.966452 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -216.831500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.831500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.831500 (E_RNA) where: Base-Base interactions energy: -82.076 where: short stacking energy: -73.892 Base-Backbone interact. energy: 0.029 local terms energy: -134.785322 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -723.308202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.308202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.308202 (E_RNA) where: Base-Base interactions energy: -489.046 where: short stacking energy: -206.620 Base-Backbone interact. energy: -1.141 local terms energy: -233.121724 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -739.257055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.257055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.257055 (E_RNA) where: Base-Base interactions energy: -507.320 where: short stacking energy: -211.456 Base-Backbone interact. energy: -1.097 local terms energy: -230.840005 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -681.331911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.331911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.331911 (E_RNA) where: Base-Base interactions energy: -479.013 where: short stacking energy: -192.719 Base-Backbone interact. energy: -2.266 local terms energy: -200.052218 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -700.022440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.022440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.022440 (E_RNA) where: Base-Base interactions energy: -483.312 where: short stacking energy: -205.680 Base-Backbone interact. energy: -0.864 local terms energy: -215.846567 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -59.298 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: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -607.974812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.974812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.974812 (E_RNA) where: Base-Base interactions energy: -408.554 where: short stacking energy: -185.055 Base-Backbone interact. energy: 1.043 local terms energy: -200.463994 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -519.646031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.646031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.646031 (E_RNA) where: Base-Base interactions energy: -345.285 where: short stacking energy: -159.451 Base-Backbone interact. energy: 3.734 local terms energy: -178.094851 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -473.230369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.230369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.230369 (E_RNA) where: Base-Base interactions energy: -296.797 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.980 local terms energy: -175.453525 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -449.927543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.927543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.927543 (E_RNA) where: Base-Base interactions energy: -274.186 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.306 local terms energy: -175.435239 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -31.391 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -216.772810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.772810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.772810 (E_RNA) where: Base-Base interactions energy: -108.757 where: short stacking energy: -69.889 Base-Backbone interact. energy: -1.862 local terms energy: -106.154531 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -228.586748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.586748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.586748 (E_RNA) where: Base-Base interactions energy: -111.018 where: short stacking energy: -64.440 Base-Backbone interact. energy: -1.080 local terms energy: -116.488537 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -11.733 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -739.468371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.468371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.468371 (E_RNA) where: Base-Base interactions energy: -507.790 where: short stacking energy: -218.691 Base-Backbone interact. energy: -1.136 local terms energy: -230.542400 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -69.271 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: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -740.319899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.319899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.319899 (E_RNA) where: Base-Base interactions energy: -514.157 where: short stacking energy: -215.801 Base-Backbone interact. energy: -0.561 local terms energy: -225.602048 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -704.807864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.807864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.807864 (E_RNA) where: Base-Base interactions energy: -499.141 where: short stacking energy: -202.158 Base-Backbone interact. energy: -0.336 local terms energy: -205.330970 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -713.339208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.339208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.339208 (E_RNA) where: Base-Base interactions energy: -498.448 where: short stacking energy: -216.186 Base-Backbone interact. energy: -1.385 local terms energy: -213.505364 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -62.750 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -624.251984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.251984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.251984 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -194.584 Base-Backbone interact. energy: -1.112 local terms energy: -197.260878 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -533.168615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.168615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.168615 (E_RNA) where: Base-Base interactions energy: -357.658 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.465 local terms energy: -175.046415 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -445.583056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.583056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.583056 (E_RNA) where: Base-Base interactions energy: -254.687 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.773 local terms energy: -190.122987 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -430.570612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.570612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.570612 (E_RNA) where: Base-Base interactions energy: -274.888 where: short stacking energy: -132.996 Base-Backbone interact. energy: 0.553 local terms energy: -156.235319 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -215.973866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.973866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.973866 (E_RNA) where: Base-Base interactions energy: -81.210 where: short stacking energy: -77.587 Base-Backbone interact. energy: -1.018 local terms energy: -133.746406 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -220.490886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.490886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.490886 (E_RNA) where: Base-Base interactions energy: -110.441 where: short stacking energy: -56.046 Base-Backbone interact. energy: -0.622 local terms energy: -109.428406 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: 2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -756.133301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.133301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.133301 (E_RNA) where: Base-Base interactions energy: -519.694 where: short stacking energy: -231.606 Base-Backbone interact. energy: -0.819 local terms energy: -235.620156 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -64.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -735.165735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.165735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.165735 (E_RNA) where: Base-Base interactions energy: -502.016 where: short stacking energy: -222.755 Base-Backbone interact. energy: -2.043 local terms energy: -231.106714 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -65.427 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -709.534880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.534880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.534880 (E_RNA) where: Base-Base interactions energy: -492.334 where: short stacking energy: -220.747 Base-Backbone interact. energy: -0.641 local terms energy: -216.560104 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -64.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -676.879857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.879857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.879857 (E_RNA) where: Base-Base interactions energy: -472.196 where: short stacking energy: -195.822 Base-Backbone interact. energy: 0.166 local terms energy: -204.850089 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -627.416209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.416209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.416209 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -211.299 Base-Backbone interact. energy: -0.175 local terms energy: -204.681171 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -541.825531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.825531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.825531 (E_RNA) where: Base-Base interactions energy: -357.560 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.283 local terms energy: -183.981729 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -452.848573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.848573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.848573 (E_RNA) where: Base-Base interactions energy: -278.872 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.246 local terms energy: -173.730296 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -411.657000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.657000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.657000 (E_RNA) where: Base-Base interactions energy: -253.070 where: short stacking energy: -119.076 Base-Backbone interact. energy: 0.965 local terms energy: -159.551658 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -17.439 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: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -238.660130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.660130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.660130 (E_RNA) where: Base-Base interactions energy: -110.736 where: short stacking energy: -61.774 Base-Backbone interact. energy: -1.482 local terms energy: -126.442363 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: 4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -179.934397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.934397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.934397 (E_RNA) where: Base-Base interactions energy: -58.012 where: short stacking energy: -53.486 Base-Backbone interact. energy: 0.546 local terms energy: -122.469058 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: 4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -741.128644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.128644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.128644 (E_RNA) where: Base-Base interactions energy: -498.126 where: short stacking energy: -215.292 Base-Backbone interact. energy: -0.356 local terms energy: -242.646335 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -66.898 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -725.968737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.968737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.968737 (E_RNA) where: Base-Base interactions energy: -500.090 where: short stacking energy: -220.651 Base-Backbone interact. energy: 0.285 local terms energy: -226.163073 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -62.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -695.690956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.690956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.690956 (E_RNA) where: Base-Base interactions energy: -472.100 where: short stacking energy: -203.244 Base-Backbone interact. energy: 0.038 local terms energy: -223.628856 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -65.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -655.274887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.274887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.274887 (E_RNA) where: Base-Base interactions energy: -457.549 where: short stacking energy: -178.889 Base-Backbone interact. energy: -1.953 local terms energy: -195.773405 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -52.154 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -637.361362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.361362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.361362 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -216.402 Base-Backbone interact. energy: 0.977 local terms energy: -210.517755 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -551.559435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559435 (E_RNA) where: Base-Base interactions energy: -358.535 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.120 local terms energy: -192.904403 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -39.052 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -419.401154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.401154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.401154 (E_RNA) where: Base-Base interactions energy: -258.657 where: short stacking energy: -122.406 Base-Backbone interact. energy: -1.089 local terms energy: -159.655531 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -396.549359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.549359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.549359 (E_RNA) where: Base-Base interactions energy: -236.528 where: short stacking energy: -113.773 Base-Backbone interact. energy: 1.801 local terms energy: -161.822613 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -14.496 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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -207.614939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.614939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.614939 (E_RNA) where: Base-Base interactions energy: -101.960 where: short stacking energy: -60.745 Base-Backbone interact. energy: 0.536 local terms energy: -106.190871 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: 4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -230.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.221540 (E_RNA) where: Base-Base interactions energy: -91.046 where: short stacking energy: -69.787 Base-Backbone interact. energy: 0.872 local terms energy: -140.047277 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -744.490493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.490493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.490493 (E_RNA) where: Base-Base interactions energy: -506.697 where: short stacking energy: -220.395 Base-Backbone interact. energy: -0.772 local terms energy: -237.022019 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -67.084 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: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -730.171863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.171863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.171863 (E_RNA) where: Base-Base interactions energy: -506.065 where: short stacking energy: -209.740 Base-Backbone interact. energy: -1.029 local terms energy: -223.077692 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -682.121355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.121355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.121355 (E_RNA) where: Base-Base interactions energy: -471.249 where: short stacking energy: -206.133 Base-Backbone interact. energy: 1.140 local terms energy: -212.012952 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -698.423460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.423460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.423460 (E_RNA) where: Base-Base interactions energy: -479.883 where: short stacking energy: -216.278 Base-Backbone interact. energy: -1.589 local terms energy: -216.952165 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -623.626067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.626067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.626067 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -190.178 Base-Backbone interact. energy: -0.081 local terms energy: -209.788380 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -55.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -596.079364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.079364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.079364 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -186.057 Base-Backbone interact. energy: 1.108 local terms energy: -184.603105 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -439.262064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.262064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.262064 (E_RNA) where: Base-Base interactions energy: -273.406 where: short stacking energy: -138.738 Base-Backbone interact. energy: -1.067 local terms energy: -164.788667 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -440.428088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.428088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.428088 (E_RNA) where: Base-Base interactions energy: -287.358 where: short stacking energy: -128.198 Base-Backbone interact. energy: -0.774 local terms energy: -152.295761 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -229.305311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.305311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.305311 (E_RNA) where: Base-Base interactions energy: -114.449 where: short stacking energy: -77.017 Base-Backbone interact. energy: -2.430 local terms energy: -112.425714 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: 3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -196.233982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.233982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.233982 (E_RNA) where: Base-Base interactions energy: -76.892 where: short stacking energy: -48.095 Base-Backbone interact. energy: -0.711 local terms energy: -118.631511 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: 6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -739.577588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.577588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.577588 (E_RNA) where: Base-Base interactions energy: -500.650 where: short stacking energy: -232.228 Base-Backbone interact. energy: -0.439 local terms energy: -238.488972 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -67.885 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -729.061386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.061386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.061386 (E_RNA) where: Base-Base interactions energy: -493.084 where: short stacking energy: -207.464 Base-Backbone interact. energy: -0.209 local terms energy: -235.768908 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -702.470762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.470762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.470762 (E_RNA) where: Base-Base interactions energy: -481.686 where: short stacking energy: -207.377 Base-Backbone interact. energy: -1.050 local terms energy: -219.734301 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -686.698281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.698281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.698281 (E_RNA) where: Base-Base interactions energy: -464.828 where: short stacking energy: -210.959 Base-Backbone interact. energy: 1.706 local terms energy: -223.576066 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -621.049015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.049015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.049015 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -193.240 Base-Backbone interact. energy: -0.867 local terms energy: -199.415560 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -589.064055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.064055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064055 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.817 local terms energy: -195.923860 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -435.775154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.775154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.775154 (E_RNA) where: Base-Base interactions energy: -264.402 where: short stacking energy: -139.746 Base-Backbone interact. energy: 1.465 local terms energy: -172.838553 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -434.700207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.700207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.700207 (E_RNA) where: Base-Base interactions energy: -269.589 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.043 local terms energy: -165.068586 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -228.788363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.788363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.788363 (E_RNA) where: Base-Base interactions energy: -94.050 where: short stacking energy: -81.269 Base-Backbone interact. energy: -0.406 local terms energy: -134.332771 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -19.046 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -186.760974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.760974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.760974 (E_RNA) where: Base-Base interactions energy: -78.441 where: short stacking energy: -63.090 Base-Backbone interact. energy: 4.800 local terms energy: -113.119189 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: 9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -733.764124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.764124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.764124 (E_RNA) where: Base-Base interactions energy: -506.478 where: short stacking energy: -215.817 Base-Backbone interact. energy: -0.256 local terms energy: -227.030093 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -729.501755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.501755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.501755 (E_RNA) where: Base-Base interactions energy: -498.964 where: short stacking energy: -229.926 Base-Backbone interact. energy: -0.011 local terms energy: -230.527041 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -684.129716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.129716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.129716 (E_RNA) where: Base-Base interactions energy: -472.314 where: short stacking energy: -216.403 Base-Backbone interact. energy: -0.620 local terms energy: -211.195087 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -52.395 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -688.802573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.802573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.802573 (E_RNA) where: Base-Base interactions energy: -472.338 where: short stacking energy: -202.766 Base-Backbone interact. energy: -0.909 local terms energy: -215.555883 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -628.327006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.327006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.327006 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -199.964 Base-Backbone interact. energy: 0.064 local terms energy: -205.416526 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -596.383257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.383257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.383257 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -183.444 Base-Backbone interact. energy: -1.488 local terms energy: -181.315481 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -468.764743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.764743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.764743 (E_RNA) where: Base-Base interactions energy: -316.392 where: short stacking energy: -112.547 Base-Backbone interact. energy: -1.188 local terms energy: -151.184404 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -393.509932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.509932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.509932 (E_RNA) where: Base-Base interactions energy: -234.184 where: short stacking energy: -102.722 Base-Backbone interact. energy: 1.150 local terms energy: -160.475949 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -23.894 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: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -201.313650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.313650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.313650 (E_RNA) where: Base-Base interactions energy: -74.802 where: short stacking energy: -66.109 Base-Backbone interact. energy: -0.149 local terms energy: -126.363248 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: 0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -216.588276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.588276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.588276 (E_RNA) where: Base-Base interactions energy: -85.967 where: short stacking energy: -57.839 Base-Backbone interact. energy: -1.182 local terms energy: -129.439198 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -748.928369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.928369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.928369 (E_RNA) where: Base-Base interactions energy: -515.910 where: short stacking energy: -234.135 Base-Backbone interact. energy: -0.265 local terms energy: -232.753732 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -69.739 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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -708.531981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.531981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.531981 (E_RNA) where: Base-Base interactions energy: -479.053 where: short stacking energy: -210.481 Base-Backbone interact. energy: 0.714 local terms energy: -230.192976 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -60.231 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: 299 Temperature: 1.000000 Total energy: -702.270837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.270837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.270837 (E_RNA) where: Base-Base interactions energy: -475.296 where: short stacking energy: -207.600 Base-Backbone interact. energy: 1.559 local terms energy: -228.533852 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -60.968 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: 299 Temperature: 1.050000 Total energy: -693.737835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.737835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.737835 (E_RNA) where: Base-Base interactions energy: -470.043 where: short stacking energy: -195.714 Base-Backbone interact. energy: -1.345 local terms energy: -222.350032 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -68.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -618.873315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.873315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.873315 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -198.587 Base-Backbone interact. energy: 0.103 local terms energy: -198.357770 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -56.391 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -585.019125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019125 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -180.273 Base-Backbone interact. energy: -0.679 local terms energy: -204.818979 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -537.723767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.723767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.723767 (E_RNA) where: Base-Base interactions energy: -349.315 where: short stacking energy: -157.384 Base-Backbone interact. energy: -2.238 local terms energy: -186.170888 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -334.029817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.029817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.029817 (E_RNA) where: Base-Base interactions energy: -193.349 where: short stacking energy: -103.152 Base-Backbone interact. energy: 0.518 local terms energy: -141.198588 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -16.757 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -226.387568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.387568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.387568 (E_RNA) where: Base-Base interactions energy: -109.774 where: short stacking energy: -82.062 Base-Backbone interact. energy: -1.116 local terms energy: -115.497030 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -4.079 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: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -186.380634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.380634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.380634 (E_RNA) where: Base-Base interactions energy: -58.946 where: short stacking energy: -57.817 Base-Backbone interact. energy: 0.212 local terms energy: -127.645862 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: 1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -751.406671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.406671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.406671 (E_RNA) where: Base-Base interactions energy: -516.331 where: short stacking energy: -228.028 Base-Backbone interact. energy: -1.601 local terms energy: -233.474922 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -67.468 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -706.769852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.769852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.769852 (E_RNA) where: Base-Base interactions energy: -485.894 where: short stacking energy: -224.509 Base-Backbone interact. energy: -0.969 local terms energy: -219.906930 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -63.294 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -690.253463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.253463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.253463 (E_RNA) where: Base-Base interactions energy: -477.379 where: short stacking energy: -206.455 Base-Backbone interact. energy: 0.665 local terms energy: -213.539232 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -61.300 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: 300 Temperature: 1.050000 Total energy: -692.822666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.822666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.822666 (E_RNA) where: Base-Base interactions energy: -474.785 where: short stacking energy: -209.673 Base-Backbone interact. energy: -3.469 local terms energy: -214.568988 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -65.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -629.342406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.342406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.342406 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -201.074 Base-Backbone interact. energy: -0.577 local terms energy: -208.354424 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -54.967 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -587.091930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.091930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091930 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -184.542 Base-Backbone interact. energy: -0.081 local terms energy: -180.151664 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -520.037548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.037548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.037548 (E_RNA) where: Base-Base interactions energy: -351.248 where: short stacking energy: -150.851 Base-Backbone interact. energy: -1.603 local terms energy: -167.186209 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -324.204367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.204367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.204367 (E_RNA) where: Base-Base interactions energy: -179.522 where: short stacking energy: -107.428 Base-Backbone interact. energy: -1.129 local terms energy: -143.553537 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -9.558 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -235.503257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.503257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.503257 (E_RNA) where: Base-Base interactions energy: -90.901 where: short stacking energy: -82.735 Base-Backbone interact. energy: -1.323 local terms energy: -143.279973 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -192.238263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.238263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.238263 (E_RNA) where: Base-Base interactions energy: -71.538 where: short stacking energy: -66.397 Base-Backbone interact. energy: -0.781 local terms energy: -119.919439 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: 6.963 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: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -750.692630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.692630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.692630 (E_RNA) where: Base-Base interactions energy: -520.666 where: short stacking energy: -222.859 Base-Backbone interact. energy: 0.265 local terms energy: -230.292209 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -692.719870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.719870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.719870 (E_RNA) where: Base-Base interactions energy: -473.829 where: short stacking energy: -209.540 Base-Backbone interact. energy: 2.058 local terms energy: -220.948486 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -63.155 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -691.617679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.617679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.617679 (E_RNA) where: Base-Base interactions energy: -476.450 where: short stacking energy: -192.829 Base-Backbone interact. energy: -1.218 local terms energy: -213.949861 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -56.612 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: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -689.005154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.005154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.005154 (E_RNA) where: Base-Base interactions energy: -456.866 where: short stacking energy: -213.582 Base-Backbone interact. energy: -1.704 local terms energy: -230.434431 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -66.613 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: 301 Temperature: 1.100000 Total energy: -638.442221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.442221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.442221 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -193.162 Base-Backbone interact. energy: -0.505 local terms energy: -219.754734 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -49.739 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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -581.891322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.891322 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.470 local terms energy: -185.659049 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -519.386516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.386516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.386516 (E_RNA) where: Base-Base interactions energy: -355.208 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.359 local terms energy: -163.819049 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -310.519024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.519024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.519024 (E_RNA) where: Base-Base interactions energy: -164.052 where: short stacking energy: -99.688 Base-Backbone interact. energy: 2.203 local terms energy: -148.670190 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -209.884856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.884856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.884856 (E_RNA) where: Base-Base interactions energy: -94.635 where: short stacking energy: -60.974 Base-Backbone interact. energy: -0.046 local terms energy: -115.204558 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -18.205 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: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -209.559642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.559642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.559642 (E_RNA) where: Base-Base interactions energy: -89.719 where: short stacking energy: -66.303 Base-Backbone interact. energy: -1.695 local terms energy: -118.145398 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -18.649 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -743.642609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.642609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.642609 (E_RNA) where: Base-Base interactions energy: -514.527 where: short stacking energy: -214.546 Base-Backbone interact. energy: -2.016 local terms energy: -227.099067 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -667.975439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.975439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.975439 (E_RNA) where: Base-Base interactions energy: -449.694 where: short stacking energy: -196.575 Base-Backbone interact. energy: -0.814 local terms energy: -217.467176 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -690.139428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.139428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.139428 (E_RNA) where: Base-Base interactions energy: -470.069 where: short stacking energy: -197.301 Base-Backbone interact. energy: -0.447 local terms energy: -219.623623 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -700.067532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.067532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.067532 (E_RNA) where: Base-Base interactions energy: -462.210 where: short stacking energy: -223.319 Base-Backbone interact. energy: 1.175 local terms energy: -239.032621 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -62.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -626.547492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.547492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.547492 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -200.288 Base-Backbone interact. energy: -0.336 local terms energy: -228.511033 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -607.096268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.096268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.096268 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -172.857 Base-Backbone interact. energy: -2.595 local terms energy: -200.571544 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -536.322417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.322417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.322417 (E_RNA) where: Base-Base interactions energy: -360.795 where: short stacking energy: -172.179 Base-Backbone interact. energy: -1.328 local terms energy: -174.199080 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -326.754966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.754966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.754966 (E_RNA) where: Base-Base interactions energy: -190.319 where: short stacking energy: -91.945 Base-Backbone interact. energy: -0.722 local terms energy: -135.713514 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -212.533376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.533376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.533376 (E_RNA) where: Base-Base interactions energy: -71.708 where: short stacking energy: -67.147 Base-Backbone interact. energy: -1.318 local terms energy: -139.507217 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -207.504772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.504772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.504772 (E_RNA) where: Base-Base interactions energy: -82.408 where: short stacking energy: -66.675 Base-Backbone interact. energy: -0.308 local terms energy: -124.788214 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: 10.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -758.918888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.918888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.918888 (E_RNA) where: Base-Base interactions energy: -524.085 where: short stacking energy: -215.364 Base-Backbone interact. energy: 0.305 local terms energy: -235.139349 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -701.150409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.150409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.150409 (E_RNA) where: Base-Base interactions energy: -477.398 where: short stacking energy: -206.243 Base-Backbone interact. energy: -1.154 local terms energy: -222.598182 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -668.578675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.578675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.578675 (E_RNA) where: Base-Base interactions energy: -459.194 where: short stacking energy: -198.651 Base-Backbone interact. energy: 0.864 local terms energy: -210.249103 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -53.826 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: 303 Temperature: 1.050000 Total energy: -692.566919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.566919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.566919 (E_RNA) where: Base-Base interactions energy: -478.687 where: short stacking energy: -213.443 Base-Backbone interact. energy: -2.571 local terms energy: -211.308735 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -62.766 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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -632.514003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.514003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.514003 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -177.370 Base-Backbone interact. energy: 1.891 local terms energy: -215.711510 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -54.470 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: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -606.043921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.043921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043921 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -195.211 Base-Backbone interact. energy: -1.266 local terms energy: -193.364617 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -492.944975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.944975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.944975 (E_RNA) where: Base-Base interactions energy: -306.798 where: short stacking energy: -149.020 Base-Backbone interact. energy: 1.568 local terms energy: -187.715332 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -40.279 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -361.041581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.041581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.041581 (E_RNA) where: Base-Base interactions energy: -214.612 where: short stacking energy: -125.576 Base-Backbone interact. energy: -0.776 local terms energy: -145.653258 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -218.310896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.310896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.310896 (E_RNA) where: Base-Base interactions energy: -79.416 where: short stacking energy: -64.826 Base-Backbone interact. energy: 1.454 local terms energy: -140.348571 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -203.748560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.748560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.748560 (E_RNA) where: Base-Base interactions energy: -65.732 where: short stacking energy: -62.190 Base-Backbone interact. energy: 1.853 local terms energy: -139.869955 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -770.468420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.468420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.468420 (E_RNA) where: Base-Base interactions energy: -530.546 where: short stacking energy: -230.925 Base-Backbone interact. energy: -0.325 local terms energy: -239.597284 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -69.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -716.599771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.599771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.599771 (E_RNA) where: Base-Base interactions energy: -483.905 where: short stacking energy: -212.037 Base-Backbone interact. energy: -1.145 local terms energy: -231.550053 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -640.534294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.534294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.534294 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -187.008 Base-Backbone interact. energy: -0.675 local terms energy: -200.843334 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -670.545409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.545409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.545409 (E_RNA) where: Base-Base interactions energy: -460.911 where: short stacking energy: -209.656 Base-Backbone interact. energy: -0.384 local terms energy: -209.250047 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -610.400188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.400188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.400188 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -178.844 Base-Backbone interact. energy: -0.123 local terms energy: -189.725644 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -48.037 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: 304 Temperature: 1.150000 Total energy: -621.973611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.973611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.973611 (E_RNA) where: Base-Base interactions energy: -405.093 where: short stacking energy: -197.887 Base-Backbone interact. energy: -1.701 local terms energy: -215.180015 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -57.796 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -457.673896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.673896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.673896 (E_RNA) where: Base-Base interactions energy: -276.529 where: short stacking energy: -133.648 Base-Backbone interact. energy: -1.231 local terms energy: -179.913604 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -27.756 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -316.452430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.452430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.452430 (E_RNA) where: Base-Base interactions energy: -169.939 where: short stacking energy: -93.262 Base-Backbone interact. energy: -1.207 local terms energy: -145.307340 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -19.671 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: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -248.516239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.516239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.516239 (E_RNA) where: Base-Base interactions energy: -111.894 where: short stacking energy: -73.939 Base-Backbone interact. energy: -1.090 local terms energy: -135.532805 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -4.003 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -236.872868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.872868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.872868 (E_RNA) where: Base-Base interactions energy: -110.498 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.968 local terms energy: -125.406903 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -16.851 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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -759.518636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.518636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.518636 (E_RNA) where: Base-Base interactions energy: -531.450 where: short stacking energy: -222.976 Base-Backbone interact. energy: -2.124 local terms energy: -225.945572 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -69.566 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: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -729.290761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.290761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.290761 (E_RNA) where: Base-Base interactions energy: -506.983 where: short stacking energy: -227.159 Base-Backbone interact. energy: -0.010 local terms energy: -222.298277 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -670.079807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.079807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.079807 (E_RNA) where: Base-Base interactions energy: -447.479 where: short stacking energy: -206.273 Base-Backbone interact. energy: -1.643 local terms energy: -220.958168 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -639.467454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.467454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.467454 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -176.893 Base-Backbone interact. energy: -0.559 local terms energy: -202.818682 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -669.018780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.018780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.018780 (E_RNA) where: Base-Base interactions energy: -451.934 where: short stacking energy: -208.561 Base-Backbone interact. energy: -0.918 local terms energy: -216.166584 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -61.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -595.759133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.759133 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -202.584 Base-Backbone interact. energy: -0.147 local terms energy: -178.171926 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -51.634 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: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -466.255806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.255806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.255806 (E_RNA) where: Base-Base interactions energy: -286.602 where: short stacking energy: -144.304 Base-Backbone interact. energy: 0.358 local terms energy: -180.012372 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -24.763 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: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -302.670137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.670137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.670137 (E_RNA) where: Base-Base interactions energy: -157.228 where: short stacking energy: -107.117 Base-Backbone interact. energy: -0.182 local terms energy: -145.259697 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -16.071 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: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -302.540217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.540217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.540217 (E_RNA) where: Base-Base interactions energy: -157.272 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.342 local terms energy: -144.926992 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -212.558320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.558320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.558320 (E_RNA) where: Base-Base interactions energy: -69.039 where: short stacking energy: -65.007 Base-Backbone interact. energy: -0.831 local terms energy: -142.688497 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -24.431 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: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -742.399545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.399545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.399545 (E_RNA) where: Base-Base interactions energy: -511.799 where: short stacking energy: -213.383 Base-Backbone interact. energy: -1.336 local terms energy: -229.264552 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -755.957892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.957892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.957892 (E_RNA) where: Base-Base interactions energy: -519.401 where: short stacking energy: -222.192 Base-Backbone interact. energy: -0.403 local terms energy: -236.153204 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -678.730108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.730108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.730108 (E_RNA) where: Base-Base interactions energy: -455.989 where: short stacking energy: -197.924 Base-Backbone interact. energy: -0.419 local terms energy: -222.322300 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -57.657 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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -643.518748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.518748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.518748 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -186.808 Base-Backbone interact. energy: -0.693 local terms energy: -217.415662 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.713 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -665.388011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.388011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.388011 (E_RNA) where: Base-Base interactions energy: -452.809 where: short stacking energy: -206.504 Base-Backbone interact. energy: -2.254 local terms energy: -210.325202 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -57.334 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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -606.063581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063581 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -178.183 Base-Backbone interact. energy: 0.229 local terms energy: -191.831581 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -48.891 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: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -465.972336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.972336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.972336 (E_RNA) where: Base-Base interactions energy: -298.284 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.333 local terms energy: -167.355282 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -19.961 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -299.549845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.549845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.549845 (E_RNA) where: Base-Base interactions energy: -157.156 where: short stacking energy: -95.294 Base-Backbone interact. energy: -0.226 local terms energy: -142.167951 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -316.834317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.834317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.834317 (E_RNA) where: Base-Base interactions energy: -164.951 where: short stacking energy: -92.143 Base-Backbone interact. energy: -1.277 local terms energy: -150.606161 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -215.635495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.635495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.635495 (E_RNA) where: Base-Base interactions energy: -73.616 where: short stacking energy: -73.916 Base-Backbone interact. energy: -0.344 local terms energy: -141.675535 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -742.891740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.891740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.891740 (E_RNA) where: Base-Base interactions energy: -505.459 where: short stacking energy: -218.053 Base-Backbone interact. energy: -1.395 local terms energy: -236.038315 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -63.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -764.289219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.289219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.289219 (E_RNA) where: Base-Base interactions energy: -515.496 where: short stacking energy: -211.868 Base-Backbone interact. energy: 1.663 local terms energy: -250.456533 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -697.793581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.793581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.793581 (E_RNA) where: Base-Base interactions energy: -482.434 where: short stacking energy: -213.708 Base-Backbone interact. energy: -1.549 local terms energy: -213.810742 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -66.273 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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -676.399324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.399324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.399324 (E_RNA) where: Base-Base interactions energy: -462.339 where: short stacking energy: -205.943 Base-Backbone interact. energy: 2.000 local terms energy: -216.060310 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -610.182107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.182107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.182107 (E_RNA) where: Base-Base interactions energy: -424.460 where: short stacking energy: -179.311 Base-Backbone interact. energy: -0.129 local terms energy: -185.592849 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -600.529020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.529020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.529020 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -171.505 Base-Backbone interact. energy: 2.039 local terms energy: -193.070464 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -43.349 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: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -416.700977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.700977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.700977 (E_RNA) where: Base-Base interactions energy: -265.141 where: short stacking energy: -117.789 Base-Backbone interact. energy: -2.973 local terms energy: -148.587200 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -316.484878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.484878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.484878 (E_RNA) where: Base-Base interactions energy: -164.870 where: short stacking energy: -95.826 Base-Backbone interact. energy: -0.053 local terms energy: -151.561946 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -13.133 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: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -297.017136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.017136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.017136 (E_RNA) where: Base-Base interactions energy: -151.462 where: short stacking energy: -84.458 Base-Backbone interact. energy: -0.398 local terms energy: -145.156890 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -212.839436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.839436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.839436 (E_RNA) where: Base-Base interactions energy: -91.842 where: short stacking energy: -74.136 Base-Backbone interact. energy: -2.552 local terms energy: -118.445795 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: 3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -741.279887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.279887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.279887 (E_RNA) where: Base-Base interactions energy: -529.124 where: short stacking energy: -211.215 Base-Backbone interact. energy: -0.950 local terms energy: -211.205558 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -60.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -723.182261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.182261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.182261 (E_RNA) where: Base-Base interactions energy: -490.405 where: short stacking energy: -208.756 Base-Backbone interact. energy: -0.473 local terms energy: -232.304921 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -59.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -711.908837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.908837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.908837 (E_RNA) where: Base-Base interactions energy: -501.587 where: short stacking energy: -218.190 Base-Backbone interact. energy: -2.220 local terms energy: -208.102087 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -60.508 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: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -671.508605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.508605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.508605 (E_RNA) where: Base-Base interactions energy: -459.170 where: short stacking energy: -189.375 Base-Backbone interact. energy: 1.680 local terms energy: -214.018737 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -55.861 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -613.959048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.959048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.959048 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -186.472 Base-Backbone interact. energy: 1.769 local terms energy: -194.595870 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -576.130051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.130051 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.383 local terms energy: -184.486070 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -332.554310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.554310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.554310 (E_RNA) where: Base-Base interactions energy: -175.629 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.789 local terms energy: -156.136307 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -392.021151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.021151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.021151 (E_RNA) where: Base-Base interactions energy: -246.440 where: short stacking energy: -123.064 Base-Backbone interact. energy: -1.380 local terms energy: -144.200568 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -219.650008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.650008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.650008 (E_RNA) where: Base-Base interactions energy: -69.638 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.465 local terms energy: -149.546747 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -258.006061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.006061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.006061 (E_RNA) where: Base-Base interactions energy: -129.805 where: short stacking energy: -64.210 Base-Backbone interact. energy: -0.589 local terms energy: -127.612361 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -762.975000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.975000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.975000 (E_RNA) where: Base-Base interactions energy: -522.674 where: short stacking energy: -224.189 Base-Backbone interact. energy: -1.481 local terms energy: -238.819250 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -64.129 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -737.797090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.797090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.797090 (E_RNA) where: Base-Base interactions energy: -493.637 where: short stacking energy: -221.065 Base-Backbone interact. energy: 0.237 local terms energy: -244.396726 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -697.643006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.643006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.643006 (E_RNA) where: Base-Base interactions energy: -483.026 where: short stacking energy: -211.052 Base-Backbone interact. energy: -0.682 local terms energy: -213.935072 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -60.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -681.332604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.332604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.332604 (E_RNA) where: Base-Base interactions energy: -468.293 where: short stacking energy: -204.561 Base-Backbone interact. energy: 4.654 local terms energy: -217.692973 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -626.657921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.657921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.657921 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -180.349 Base-Backbone interact. energy: -0.434 local terms energy: -206.917068 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -618.263358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.263358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.263358 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -193.501 Base-Backbone interact. energy: -0.156 local terms energy: -198.199869 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -331.901398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.901398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.901398 (E_RNA) where: Base-Base interactions energy: -163.061 where: short stacking energy: -102.468 Base-Backbone interact. energy: -0.182 local terms energy: -168.657841 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -381.845711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.845711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.845711 (E_RNA) where: Base-Base interactions energy: -213.790 where: short stacking energy: -116.075 Base-Backbone interact. energy: -0.405 local terms energy: -167.651180 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -209.129337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.129337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.129337 (E_RNA) where: Base-Base interactions energy: -76.092 where: short stacking energy: -73.102 Base-Backbone interact. energy: 6.961 local terms energy: -139.998661 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -279.951633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.951633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.951633 (E_RNA) where: Base-Base interactions energy: -139.034 where: short stacking energy: -74.083 Base-Backbone interact. energy: 0.105 local terms energy: -141.023295 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: 1.731 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: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -756.719216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.719216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.719216 (E_RNA) where: Base-Base interactions energy: -527.058 where: short stacking energy: -232.880 Base-Backbone interact. energy: -0.989 local terms energy: -228.672576 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -715.029564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.029564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.029564 (E_RNA) where: Base-Base interactions energy: -488.482 where: short stacking energy: -206.844 Base-Backbone interact. energy: -0.838 local terms energy: -225.709614 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -54.348 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -694.508189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.508189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.508189 (E_RNA) where: Base-Base interactions energy: -472.422 where: short stacking energy: -212.327 Base-Backbone interact. energy: -0.276 local terms energy: -221.810784 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -646.045353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.045353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.045353 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -191.449 Base-Backbone interact. energy: -0.887 local terms energy: -206.035722 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -633.503335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.503335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.503335 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -197.785 Base-Backbone interact. energy: -0.229 local terms energy: -200.586471 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -51.610 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -603.647725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.647725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.647725 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -192.539 Base-Backbone interact. energy: -1.363 local terms energy: -183.980054 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -447.141725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.141725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.141725 (E_RNA) where: Base-Base interactions energy: -262.562 where: short stacking energy: -121.583 Base-Backbone interact. energy: -0.513 local terms energy: -184.066336 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -327.250878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.250878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.250878 (E_RNA) where: Base-Base interactions energy: -186.020 where: short stacking energy: -114.010 Base-Backbone interact. energy: -1.642 local terms energy: -139.589621 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -12.621 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -223.610452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.610452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.610452 (E_RNA) where: Base-Base interactions energy: -94.936 where: short stacking energy: -59.393 Base-Backbone interact. energy: -0.254 local terms energy: -128.420100 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -0.430 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: 310 Temperature: 1.350000 Total energy: -211.658659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.658659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.658659 (E_RNA) where: Base-Base interactions energy: -86.951 where: short stacking energy: -72.356 Base-Backbone interact. energy: -0.516 local terms energy: -124.191766 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -26.425 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: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -757.694095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.694095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.694095 (E_RNA) where: Base-Base interactions energy: -524.401 where: short stacking energy: -229.857 Base-Backbone interact. energy: -1.051 local terms energy: -232.242234 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -67.130 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: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -734.052804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.052804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.052804 (E_RNA) where: Base-Base interactions energy: -500.159 where: short stacking energy: -220.096 Base-Backbone interact. energy: -0.488 local terms energy: -233.405234 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -64.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -680.664916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.664916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.664916 (E_RNA) where: Base-Base interactions energy: -461.202 where: short stacking energy: -198.771 Base-Backbone interact. energy: -0.070 local terms energy: -219.392330 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -55.061 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -672.350963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.350963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.350963 (E_RNA) where: Base-Base interactions energy: -474.739 where: short stacking energy: -203.292 Base-Backbone interact. energy: -0.032 local terms energy: -197.579945 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -612.084743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.084743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.084743 (E_RNA) where: Base-Base interactions energy: -416.781 where: short stacking energy: -178.022 Base-Backbone interact. energy: -0.350 local terms energy: -194.953325 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -50.255 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -582.540836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540836 (E_RNA) where: Base-Base interactions energy: -401.158 where: short stacking energy: -182.583 Base-Backbone interact. energy: 0.507 local terms energy: -181.889908 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -443.274778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.274778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.274778 (E_RNA) where: Base-Base interactions energy: -276.087 where: short stacking energy: -149.710 Base-Backbone interact. energy: -1.072 local terms energy: -166.116274 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -35.778 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: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -317.946527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.946527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.946527 (E_RNA) where: Base-Base interactions energy: -158.822 where: short stacking energy: -93.762 Base-Backbone interact. energy: -0.946 local terms energy: -158.178584 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -13.113 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: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -194.723220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.723220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.723220 (E_RNA) where: Base-Base interactions energy: -66.408 where: short stacking energy: -66.321 Base-Backbone interact. energy: 2.423 local terms energy: -130.738050 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -211.779857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.779857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.779857 (E_RNA) where: Base-Base interactions energy: -57.954 where: short stacking energy: -57.444 Base-Backbone interact. energy: -1.353 local terms energy: -152.472549 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -759.469948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.469948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.469948 (E_RNA) where: Base-Base interactions energy: -538.562 where: short stacking energy: -222.001 Base-Backbone interact. energy: -1.461 local terms energy: -219.446190 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -63.231 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: 312 Temperature: 0.950000 Total energy: -727.551801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.551801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.551801 (E_RNA) where: Base-Base interactions energy: -484.823 where: short stacking energy: -214.196 Base-Backbone interact. energy: -1.468 local terms energy: -241.260368 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -703.729408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.729408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.729408 (E_RNA) where: Base-Base interactions energy: -471.788 where: short stacking energy: -209.570 Base-Backbone interact. energy: -1.354 local terms energy: -230.587135 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -66.901 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: 312 Temperature: 1.050000 Total energy: -685.486355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.486355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.486355 (E_RNA) where: Base-Base interactions energy: -489.757 where: short stacking energy: -214.291 Base-Backbone interact. energy: 0.271 local terms energy: -196.000247 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -49.255 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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -614.841888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.841888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.841888 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -193.402 Base-Backbone interact. energy: -0.315 local terms energy: -190.603112 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -50.763 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: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -579.637945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.637945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.637945 (E_RNA) where: Base-Base interactions energy: -386.717 where: short stacking energy: -153.178 Base-Backbone interact. energy: -1.047 local terms energy: -191.873752 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -413.222847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.222847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.222847 (E_RNA) where: Base-Base interactions energy: -237.684 where: short stacking energy: -110.512 Base-Backbone interact. energy: 1.368 local terms energy: -176.906399 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -331.299821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.299821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.299821 (E_RNA) where: Base-Base interactions energy: -203.842 where: short stacking energy: -103.365 Base-Backbone interact. energy: 0.178 local terms energy: -127.635959 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -217.530610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.530610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.530610 (E_RNA) where: Base-Base interactions energy: -78.798 where: short stacking energy: -65.089 Base-Backbone interact. energy: 2.054 local terms energy: -140.786977 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: 6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -199.365436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.365436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.365436 (E_RNA) where: Base-Base interactions energy: -95.631 where: short stacking energy: -85.060 Base-Backbone interact. energy: 0.357 local terms energy: -104.091666 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -753.447013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.447013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.447013 (E_RNA) where: Base-Base interactions energy: -505.382 where: short stacking energy: -221.573 Base-Backbone interact. energy: -0.939 local terms energy: -247.126578 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -69.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -735.670910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.670910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.670910 (E_RNA) where: Base-Base interactions energy: -509.782 where: short stacking energy: -217.262 Base-Backbone interact. energy: -1.076 local terms energy: -224.813095 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -62.122 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: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -693.911628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.911628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.911628 (E_RNA) where: Base-Base interactions energy: -494.410 where: short stacking energy: -203.975 Base-Backbone interact. energy: -0.939 local terms energy: -198.563493 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -65.662 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -692.993333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.993333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.993333 (E_RNA) where: Base-Base interactions energy: -472.202 where: short stacking energy: -219.400 Base-Backbone interact. energy: -0.520 local terms energy: -220.271362 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -60.397 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -630.048197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.048197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.048197 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -178.113 Base-Backbone interact. energy: -0.727 local terms energy: -203.845677 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -549.671343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.671343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.671343 (E_RNA) where: Base-Base interactions energy: -362.029 where: short stacking energy: -157.090 Base-Backbone interact. energy: -1.300 local terms energy: -186.342547 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -432.073567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.073567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.073567 (E_RNA) where: Base-Base interactions energy: -250.493 where: short stacking energy: -139.208 Base-Backbone interact. energy: 0.363 local terms energy: -181.943596 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -337.039701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.039701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.039701 (E_RNA) where: Base-Base interactions energy: -174.569 where: short stacking energy: -102.361 Base-Backbone interact. energy: -1.126 local terms energy: -161.344936 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -20.496 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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -225.801237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.801237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.801237 (E_RNA) where: Base-Base interactions energy: -90.711 where: short stacking energy: -87.744 Base-Backbone interact. energy: 0.190 local terms energy: -135.279767 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -200.321551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.321551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.321551 (E_RNA) where: Base-Base interactions energy: -76.046 where: short stacking energy: -70.861 Base-Backbone interact. energy: -0.000 local terms energy: -124.274985 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -732.646956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.646956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.646956 (E_RNA) where: Base-Base interactions energy: -517.531 where: short stacking energy: -216.006 Base-Backbone interact. energy: -0.913 local terms energy: -214.202909 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -56.279 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -744.672058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.672058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.672058 (E_RNA) where: Base-Base interactions energy: -525.485 where: short stacking energy: -204.938 Base-Backbone interact. energy: -0.792 local terms energy: -218.394537 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -66.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -672.773229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.773229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.773229 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -204.348 Base-Backbone interact. energy: 0.398 local terms energy: -231.327822 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -57.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -663.473781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.473781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.473781 (E_RNA) where: Base-Base interactions energy: -465.113 where: short stacking energy: -202.608 Base-Backbone interact. energy: -0.379 local terms energy: -197.981966 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -627.245829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.245829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.245829 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -186.101 Base-Backbone interact. energy: 0.092 local terms energy: -205.008135 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -553.791385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.791385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.791385 (E_RNA) where: Base-Base interactions energy: -359.331 where: short stacking energy: -159.994 Base-Backbone interact. energy: -1.252 local terms energy: -193.208352 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -39.613 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: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -418.246695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.246695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.246695 (E_RNA) where: Base-Base interactions energy: -263.817 where: short stacking energy: -136.745 Base-Backbone interact. energy: 1.672 local terms energy: -156.101715 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -341.351734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.351734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.351734 (E_RNA) where: Base-Base interactions energy: -183.135 where: short stacking energy: -108.247 Base-Backbone interact. energy: -1.094 local terms energy: -157.123120 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -11.866 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -200.512389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.512389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.512389 (E_RNA) where: Base-Base interactions energy: -73.560 where: short stacking energy: -72.551 Base-Backbone interact. energy: 1.198 local terms energy: -128.150836 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -206.705272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.705272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.705272 (E_RNA) where: Base-Base interactions energy: -88.030 where: short stacking energy: -67.486 Base-Backbone interact. energy: -0.619 local terms energy: -118.056321 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: 8.769 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -744.708997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.708997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.708997 (E_RNA) where: Base-Base interactions energy: -530.914 where: short stacking energy: -224.720 Base-Backbone interact. energy: -1.099 local terms energy: -212.696309 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -731.545954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.545954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.545954 (E_RNA) where: Base-Base interactions energy: -515.592 where: short stacking energy: -221.527 Base-Backbone interact. energy: 0.547 local terms energy: -216.500822 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -696.102218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.102218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.102218 (E_RNA) where: Base-Base interactions energy: -470.647 where: short stacking energy: -219.394 Base-Backbone interact. energy: -1.734 local terms energy: -223.721676 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -60.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -648.417947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.417947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.417947 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -197.987 Base-Backbone interact. energy: 0.589 local terms energy: -210.675120 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -646.921638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.921638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.921638 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -194.278 Base-Backbone interact. energy: -1.556 local terms energy: -209.829713 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -63.112 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: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -605.847250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.847250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.847250 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -175.920 Base-Backbone interact. energy: -1.006 local terms energy: -189.885585 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -40.585 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -440.867903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.867903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.867903 (E_RNA) where: Base-Base interactions energy: -278.873 where: short stacking energy: -126.265 Base-Backbone interact. energy: 0.272 local terms energy: -162.266557 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -28.170 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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -333.697939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.697939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.697939 (E_RNA) where: Base-Base interactions energy: -197.482 where: short stacking energy: -99.177 Base-Backbone interact. energy: -0.315 local terms energy: -135.900359 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -9.489 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: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -219.824328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.824328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.824328 (E_RNA) where: Base-Base interactions energy: -72.975 where: short stacking energy: -72.044 Base-Backbone interact. energy: -0.099 local terms energy: -146.749785 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -197.369747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.369747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.369747 (E_RNA) where: Base-Base interactions energy: -82.635 where: short stacking energy: -65.734 Base-Backbone interact. energy: -0.570 local terms energy: -114.164934 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -751.368116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.368116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.368116 (E_RNA) where: Base-Base interactions energy: -523.128 where: short stacking energy: -229.026 Base-Backbone interact. energy: -0.372 local terms energy: -227.867978 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -66.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -743.924692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.924692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.924692 (E_RNA) where: Base-Base interactions energy: -515.932 where: short stacking energy: -220.800 Base-Backbone interact. energy: -0.874 local terms energy: -227.118658 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -64.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -685.407869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.407869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.407869 (E_RNA) where: Base-Base interactions energy: -470.799 where: short stacking energy: -209.242 Base-Backbone interact. energy: -0.226 local terms energy: -214.382823 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -57.968 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -632.270986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.270986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.270986 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -195.205 Base-Backbone interact. energy: -1.041 local terms energy: -207.779416 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -635.752787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.752787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.752787 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -192.207 Base-Backbone interact. energy: -0.977 local terms energy: -211.761357 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -586.075258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.075258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075258 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.588 local terms energy: -181.687084 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -44.594 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: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -457.277860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.277860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.277860 (E_RNA) where: Base-Base interactions energy: -274.233 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.924 local terms energy: -182.120652 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -329.089378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.089378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.089378 (E_RNA) where: Base-Base interactions energy: -178.791 where: short stacking energy: -115.180 Base-Backbone interact. energy: -0.838 local terms energy: -149.461202 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -17.221 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -210.080724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.080724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.080724 (E_RNA) where: Base-Base interactions energy: -80.878 where: short stacking energy: -77.392 Base-Backbone interact. energy: 0.123 local terms energy: -129.325303 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: 0.773 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: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -185.403914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.403914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.403914 (E_RNA) where: Base-Base interactions energy: -67.807 where: short stacking energy: -41.556 Base-Backbone interact. energy: -0.728 local terms energy: -116.869066 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: 16.699 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: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -755.731297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.731297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.731297 (E_RNA) where: Base-Base interactions energy: -524.340 where: short stacking energy: -228.550 Base-Backbone interact. energy: -0.970 local terms energy: -230.421752 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -732.258224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.258224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.258224 (E_RNA) where: Base-Base interactions energy: -488.543 where: short stacking energy: -217.101 Base-Backbone interact. energy: -0.510 local terms energy: -243.204734 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -65.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -693.373280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.373280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.373280 (E_RNA) where: Base-Base interactions energy: -465.498 where: short stacking energy: -202.782 Base-Backbone interact. energy: -0.463 local terms energy: -227.412477 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -55.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -641.095669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.095669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.095669 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -185.343 Base-Backbone interact. energy: -0.957 local terms energy: -218.017177 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -54.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -635.036738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.036738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.036738 (E_RNA) where: Base-Base interactions energy: -418.308 where: short stacking energy: -184.690 Base-Backbone interact. energy: -0.811 local terms energy: -215.917868 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -57.984 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -493.274443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.274443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.274443 (E_RNA) where: Base-Base interactions energy: -315.945 where: short stacking energy: -161.168 Base-Backbone interact. energy: 0.575 local terms energy: -177.904651 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -38.897 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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -552.592683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.592683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.592683 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.579 local terms energy: -182.687368 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -40.964 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -331.827954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.827954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.827954 (E_RNA) where: Base-Base interactions energy: -177.970 where: short stacking energy: -119.045 Base-Backbone interact. energy: 0.089 local terms energy: -153.946358 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -224.156608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.156608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.156608 (E_RNA) where: Base-Base interactions energy: -84.798 where: short stacking energy: -83.197 Base-Backbone interact. energy: -1.487 local terms energy: -137.871529 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -30.149 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: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -205.153006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.153006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.153006 (E_RNA) where: Base-Base interactions energy: -81.133 where: short stacking energy: -60.688 Base-Backbone interact. energy: -1.231 local terms energy: -122.788712 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: 5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -744.823441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.823441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.823441 (E_RNA) where: Base-Base interactions energy: -519.123 where: short stacking energy: -211.748 Base-Backbone interact. energy: -1.444 local terms energy: -224.256759 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -726.031502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.031502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.031502 (E_RNA) where: Base-Base interactions energy: -497.066 where: short stacking energy: -214.596 Base-Backbone interact. energy: -0.145 local terms energy: -228.820307 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -726.499019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.499019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.499019 (E_RNA) where: Base-Base interactions energy: -495.442 where: short stacking energy: -233.224 Base-Backbone interact. energy: -0.689 local terms energy: -230.367868 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -68.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -651.932907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.932907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.932907 (E_RNA) where: Base-Base interactions energy: -449.770 where: short stacking energy: -185.711 Base-Backbone interact. energy: -1.049 local terms energy: -201.113624 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -43.713 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: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -643.755317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.755317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.755317 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -199.193 Base-Backbone interact. energy: -0.880 local terms energy: -203.842359 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -58.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -499.601468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.601468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.601468 (E_RNA) where: Base-Base interactions energy: -315.489 where: short stacking energy: -141.482 Base-Backbone interact. energy: -0.863 local terms energy: -183.249740 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -28.739 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: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -556.237974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.237974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.237974 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.764 local terms energy: -188.792993 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -47.338 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: 318 Temperature: 1.250000 Total energy: -329.398086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.398086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.398086 (E_RNA) where: Base-Base interactions energy: -173.299 where: short stacking energy: -105.047 Base-Backbone interact. energy: -1.027 local terms energy: -155.072262 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -16.821 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -216.946051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.946051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.946051 (E_RNA) where: Base-Base interactions energy: -79.062 where: short stacking energy: -67.179 Base-Backbone interact. energy: 0.677 local terms energy: -138.561152 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -200.786165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.786165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.786165 (E_RNA) where: Base-Base interactions energy: -70.526 where: short stacking energy: -66.176 Base-Backbone interact. energy: -0.732 local terms energy: -129.528106 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -752.248536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.248536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.248536 (E_RNA) where: Base-Base interactions energy: -514.023 where: short stacking energy: -224.821 Base-Backbone interact. energy: -0.770 local terms energy: -237.455976 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -67.048 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: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -731.948607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.948607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.948607 (E_RNA) where: Base-Base interactions energy: -497.030 where: short stacking energy: -231.409 Base-Backbone interact. energy: -0.152 local terms energy: -234.766841 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -726.798792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.798792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.798792 (E_RNA) where: Base-Base interactions energy: -520.142 where: short stacking energy: -224.348 Base-Backbone interact. energy: -0.623 local terms energy: -206.033499 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -59.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -656.776814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.776814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.776814 (E_RNA) where: Base-Base interactions energy: -440.476 where: short stacking energy: -178.203 Base-Backbone interact. energy: -1.379 local terms energy: -214.922400 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -53.715 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: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -636.175810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.175810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.175810 (E_RNA) where: Base-Base interactions energy: -443.454 where: short stacking energy: -198.289 Base-Backbone interact. energy: 0.439 local terms energy: -193.161205 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -549.881586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.881586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.881586 (E_RNA) where: Base-Base interactions energy: -364.663 where: short stacking energy: -165.228 Base-Backbone interact. energy: -1.011 local terms energy: -184.207368 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -44.294 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: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -504.555133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.555133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.555133 (E_RNA) where: Base-Base interactions energy: -322.517 where: short stacking energy: -141.038 Base-Backbone interact. energy: -1.489 local terms energy: -180.548909 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -32.115 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: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -370.759156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.759156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.759156 (E_RNA) where: Base-Base interactions energy: -224.463 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.715 local terms energy: -145.581812 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -16.977 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: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -214.899798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.899798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.899798 (E_RNA) where: Base-Base interactions energy: -90.897 where: short stacking energy: -64.352 Base-Backbone interact. energy: -0.907 local terms energy: -123.096030 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -200.816319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.816319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.816319 (E_RNA) where: Base-Base interactions energy: -83.676 where: short stacking energy: -73.581 Base-Backbone interact. energy: -1.313 local terms energy: -115.827011 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -735.940109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.940109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.940109 (E_RNA) where: Base-Base interactions energy: -489.306 where: short stacking energy: -226.336 Base-Backbone interact. energy: -0.275 local terms energy: -246.359665 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -750.295081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.295081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.295081 (E_RNA) where: Base-Base interactions energy: -527.688 where: short stacking energy: -234.992 Base-Backbone interact. energy: 0.070 local terms energy: -222.676364 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -70.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -704.984031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.984031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.984031 (E_RNA) where: Base-Base interactions energy: -487.307 where: short stacking energy: -200.725 Base-Backbone interact. energy: -1.036 local terms energy: -216.641013 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -54.455 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -615.373558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.373558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.373558 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -175.625 Base-Backbone interact. energy: -0.480 local terms energy: -184.683102 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.375 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: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -619.844140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.844140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.844140 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -197.223 Base-Backbone interact. energy: -1.516 local terms energy: -188.938478 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -60.203 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: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -562.686109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.686109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686109 (E_RNA) where: Base-Base interactions energy: -367.731 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.653 local terms energy: -194.302375 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -37.105 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -469.489529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.489529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.489529 (E_RNA) where: Base-Base interactions energy: -300.461 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.358 local terms energy: -168.669714 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -382.657624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.657624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.657624 (E_RNA) where: Base-Base interactions energy: -237.516 where: short stacking energy: -117.712 Base-Backbone interact. energy: -0.732 local terms energy: -144.409484 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -230.156433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.156433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.156433 (E_RNA) where: Base-Base interactions energy: -102.648 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.099 local terms energy: -127.409585 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -195.529676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.529676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.529676 (E_RNA) where: Base-Base interactions energy: -63.148 where: short stacking energy: -56.870 Base-Backbone interact. energy: -1.051 local terms energy: -131.330409 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: 3.903 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: 321 Temperature: 0.900000 Total energy: -752.500834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.500834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.500834 (E_RNA) where: Base-Base interactions energy: -505.835 where: short stacking energy: -229.037 Base-Backbone interact. energy: -0.231 local terms energy: -246.434380 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -67.252 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -730.012183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.012183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.012183 (E_RNA) where: Base-Base interactions energy: -491.677 where: short stacking energy: -219.161 Base-Backbone interact. energy: -0.561 local terms energy: -237.774796 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -66.507 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -721.502831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.502831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.502831 (E_RNA) where: Base-Base interactions energy: -489.023 where: short stacking energy: -216.661 Base-Backbone interact. energy: -0.429 local terms energy: -232.050469 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -635.888548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.888548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.888548 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -196.661 Base-Backbone interact. energy: -0.848 local terms energy: -204.295040 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -52.063 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -619.639662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.639662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.639662 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -187.054 Base-Backbone interact. energy: -2.029 local terms energy: -205.774773 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -560.425524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.425524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.425524 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -172.459 Base-Backbone interact. energy: 0.900 local terms energy: -181.330034 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.216 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -486.824704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.824704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.824704 (E_RNA) where: Base-Base interactions energy: -315.080 where: short stacking energy: -143.281 Base-Backbone interact. energy: -1.113 local terms energy: -170.631427 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -445.721608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.721608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.721608 (E_RNA) where: Base-Base interactions energy: -261.869 where: short stacking energy: -135.866 Base-Backbone interact. energy: -1.378 local terms energy: -182.473922 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -207.171379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.171379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.171379 (E_RNA) where: Base-Base interactions energy: -84.785 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.778 local terms energy: -121.608350 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -5.420 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: 321 Temperature: 1.350000 Total energy: -207.229883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.229883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.229883 (E_RNA) where: Base-Base interactions energy: -85.951 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.129 local terms energy: -121.150388 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -741.609681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.609681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.609681 (E_RNA) where: Base-Base interactions energy: -518.557 where: short stacking energy: -218.337 Base-Backbone interact. energy: -2.265 local terms energy: -220.787953 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -62.389 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: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -715.148810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.148810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.148810 (E_RNA) where: Base-Base interactions energy: -483.999 where: short stacking energy: -215.436 Base-Backbone interact. energy: -1.647 local terms energy: -229.502985 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -730.099405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.099405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.099405 (E_RNA) where: Base-Base interactions energy: -497.901 where: short stacking energy: -207.360 Base-Backbone interact. energy: -0.408 local terms energy: -231.790220 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -657.197580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.197580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.197580 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -200.837 Base-Backbone interact. energy: -0.730 local terms energy: -218.808637 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -619.358249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.358249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.358249 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -188.694 Base-Backbone interact. energy: -0.109 local terms energy: -195.003127 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -564.544069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.544069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544069 (E_RNA) where: Base-Base interactions energy: -368.393 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.210 local terms energy: -195.940419 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -513.364160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.364160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.364160 (E_RNA) where: Base-Base interactions energy: -334.328 where: short stacking energy: -164.191 Base-Backbone interact. energy: 1.869 local terms energy: -180.905716 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -382.129524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.129524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.129524 (E_RNA) where: Base-Base interactions energy: -241.271 where: short stacking energy: -128.385 Base-Backbone interact. energy: -0.562 local terms energy: -140.296428 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -29.720 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -225.487497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.487497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.487497 (E_RNA) where: Base-Base interactions energy: -86.474 where: short stacking energy: -70.685 Base-Backbone interact. energy: 4.236 local terms energy: -143.249555 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -194.018544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.018544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.018544 (E_RNA) where: Base-Base interactions energy: -79.299 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.329 local terms energy: -114.390649 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -5.025 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -741.387105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.387105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.387105 (E_RNA) where: Base-Base interactions energy: -510.462 where: short stacking energy: -229.139 Base-Backbone interact. energy: -1.374 local terms energy: -229.550891 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -63.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -743.516888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.516888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.516888 (E_RNA) where: Base-Base interactions energy: -507.339 where: short stacking energy: -232.997 Base-Backbone interact. energy: -0.214 local terms energy: -235.963480 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -70.167 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -710.358852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.358852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.358852 (E_RNA) where: Base-Base interactions energy: -499.891 where: short stacking energy: -213.962 Base-Backbone interact. energy: -1.460 local terms energy: -209.008373 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -57.778 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -667.965790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.965790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.965790 (E_RNA) where: Base-Base interactions energy: -452.083 where: short stacking energy: -199.768 Base-Backbone interact. energy: -1.936 local terms energy: -213.947229 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -646.872367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.872367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.872367 (E_RNA) where: Base-Base interactions energy: -443.290 where: short stacking energy: -192.589 Base-Backbone interact. energy: -0.771 local terms energy: -202.811421 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -546.464507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.464507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.464507 (E_RNA) where: Base-Base interactions energy: -367.758 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.596 local terms energy: -178.110280 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -521.523188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.523188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.523188 (E_RNA) where: Base-Base interactions energy: -329.596 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.475 local terms energy: -191.452817 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -398.816880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.816880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.816880 (E_RNA) where: Base-Base interactions energy: -239.127 where: short stacking energy: -113.428 Base-Backbone interact. energy: -0.555 local terms energy: -159.134413 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -18.304 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -227.406871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.406871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.406871 (E_RNA) where: Base-Base interactions energy: -98.972 where: short stacking energy: -78.251 Base-Backbone interact. energy: -0.658 local terms energy: -127.776913 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: 4.444 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -199.989117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.989117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.989117 (E_RNA) where: Base-Base interactions energy: -70.031 where: short stacking energy: -66.083 Base-Backbone interact. energy: 2.555 local terms energy: -132.513154 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -738.779351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.779351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.779351 (E_RNA) where: Base-Base interactions energy: -500.595 where: short stacking energy: -216.243 Base-Backbone interact. energy: -2.381 local terms energy: -235.802957 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -737.192163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.192163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.192163 (E_RNA) where: Base-Base interactions energy: -500.277 where: short stacking energy: -220.305 Base-Backbone interact. energy: -1.556 local terms energy: -235.359077 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -71.463 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -660.301521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.301521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.301521 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -194.704 Base-Backbone interact. energy: -0.063 local terms energy: -212.827244 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -702.512699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.512699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.512699 (E_RNA) where: Base-Base interactions energy: -475.887 where: short stacking energy: -216.292 Base-Backbone interact. energy: -0.355 local terms energy: -226.270072 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -627.801179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.801179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.801179 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -196.467 Base-Backbone interact. energy: -1.743 local terms energy: -196.512161 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -523.315755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.315755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.315755 (E_RNA) where: Base-Base interactions energy: -349.019 where: short stacking energy: -156.561 Base-Backbone interact. energy: 0.343 local terms energy: -174.639969 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -497.677686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.677686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.677686 (E_RNA) where: Base-Base interactions energy: -328.776 where: short stacking energy: -157.093 Base-Backbone interact. energy: 0.893 local terms energy: -169.794383 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -421.261547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.261547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.261547 (E_RNA) where: Base-Base interactions energy: -266.157 where: short stacking energy: -123.374 Base-Backbone interact. energy: -1.310 local terms energy: -153.794729 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -217.047906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.047906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.047906 (E_RNA) where: Base-Base interactions energy: -89.282 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.822 local terms energy: -126.944621 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -182.934669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.934669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.934669 (E_RNA) where: Base-Base interactions energy: -62.262 where: short stacking energy: -50.829 Base-Backbone interact. energy: 0.218 local terms energy: -120.890494 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: 3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -748.904564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.904564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.904564 (E_RNA) where: Base-Base interactions energy: -513.236 where: short stacking energy: -209.732 Base-Backbone interact. energy: 0.946 local terms energy: -236.615115 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -57.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -724.375836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.375836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.375836 (E_RNA) where: Base-Base interactions energy: -488.955 where: short stacking energy: -220.793 Base-Backbone interact. energy: 0.915 local terms energy: -236.335844 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -63.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -655.653323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.653323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.653323 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -205.298 Base-Backbone interact. energy: -0.057 local terms energy: -221.615330 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -56.499 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: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -706.233051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.233051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.233051 (E_RNA) where: Base-Base interactions energy: -469.325 where: short stacking energy: -194.769 Base-Backbone interact. energy: -2.729 local terms energy: -234.179801 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -610.734455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.734455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.734455 (E_RNA) where: Base-Base interactions energy: -402.774 where: short stacking energy: -171.462 Base-Backbone interact. energy: 0.231 local terms energy: -208.190815 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -518.139779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.139779 (E_RNA) where: Base-Base interactions energy: -339.657 where: short stacking energy: -151.952 Base-Backbone interact. energy: 0.705 local terms energy: -179.188319 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -496.819619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.819619 (E_RNA) where: Base-Base interactions energy: -318.191 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.754 local terms energy: -177.874636 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -37.282 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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -445.423219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.423219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.423219 (E_RNA) where: Base-Base interactions energy: -292.279 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.991 local terms energy: -152.153009 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -247.327840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.327840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.327840 (E_RNA) where: Base-Base interactions energy: -119.152 where: short stacking energy: -92.303 Base-Backbone interact. energy: -0.259 local terms energy: -127.916917 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -17.885 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: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -211.418466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.418466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.418466 (E_RNA) where: Base-Base interactions energy: -103.614 where: short stacking energy: -70.395 Base-Backbone interact. energy: 0.526 local terms energy: -108.330519 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: 4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -753.257419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.257419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.257419 (E_RNA) where: Base-Base interactions energy: -536.278 where: short stacking energy: -227.009 Base-Backbone interact. energy: -0.931 local terms energy: -216.048036 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -714.760818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.760818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.760818 (E_RNA) where: Base-Base interactions energy: -475.824 where: short stacking energy: -217.851 Base-Backbone interact. energy: -0.308 local terms energy: -238.627852 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -66.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -729.867772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.867772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.867772 (E_RNA) where: Base-Base interactions energy: -514.168 where: short stacking energy: -218.110 Base-Backbone interact. energy: -1.347 local terms energy: -214.352103 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -654.054538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.054538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.054538 (E_RNA) where: Base-Base interactions energy: -445.399 where: short stacking energy: -203.725 Base-Backbone interact. energy: -0.705 local terms energy: -207.950489 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -651.816568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.816568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.816568 (E_RNA) where: Base-Base interactions energy: -450.666 where: short stacking energy: -199.211 Base-Backbone interact. energy: -0.455 local terms energy: -200.695115 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -514.980992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.980992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.980992 (E_RNA) where: Base-Base interactions energy: -328.591 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.406 local terms energy: -185.984071 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -39.020 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: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -517.818812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.818812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.818812 (E_RNA) where: Base-Base interactions energy: -332.498 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.855 local terms energy: -184.466501 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -463.813116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.813116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.813116 (E_RNA) where: Base-Base interactions energy: -269.428 where: short stacking energy: -129.684 Base-Backbone interact. energy: 2.250 local terms energy: -196.634724 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -228.256177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.256177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.256177 (E_RNA) where: Base-Base interactions energy: -100.016 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.592 local terms energy: -127.647379 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -20.881 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: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -204.125901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.125901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.125901 (E_RNA) where: Base-Base interactions energy: -83.359 where: short stacking energy: -61.220 Base-Backbone interact. energy: -0.570 local terms energy: -120.196738 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -15.699 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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -745.492245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.492245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.492245 (E_RNA) where: Base-Base interactions energy: -511.765 where: short stacking energy: -218.231 Base-Backbone interact. energy: -1.831 local terms energy: -231.896736 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -720.643460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.643460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.643460 (E_RNA) where: Base-Base interactions energy: -493.420 where: short stacking energy: -208.006 Base-Backbone interact. energy: -1.417 local terms energy: -225.806845 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -708.876381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.876381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.876381 (E_RNA) where: Base-Base interactions energy: -479.824 where: short stacking energy: -208.224 Base-Backbone interact. energy: -1.226 local terms energy: -227.825897 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -63.781 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -668.182395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.182395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.182395 (E_RNA) where: Base-Base interactions energy: -454.278 where: short stacking energy: -210.597 Base-Backbone interact. energy: -0.531 local terms energy: -213.373165 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -54.805 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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -629.949872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.949872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.949872 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -179.039 Base-Backbone interact. energy: -1.027 local terms energy: -194.796645 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -50.073 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: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -576.796163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796163 (E_RNA) where: Base-Base interactions energy: -375.538 where: short stacking energy: -180.275 Base-Backbone interact. energy: -2.437 local terms energy: -198.821386 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -523.651741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.651741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.651741 (E_RNA) where: Base-Base interactions energy: -340.483 where: short stacking energy: -163.307 Base-Backbone interact. energy: 0.315 local terms energy: -183.484194 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -472.162495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.162495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.162495 (E_RNA) where: Base-Base interactions energy: -313.066 where: short stacking energy: -140.019 Base-Backbone interact. energy: 1.099 local terms energy: -160.195635 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -216.513742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.513742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.513742 (E_RNA) where: Base-Base interactions energy: -87.614 where: short stacking energy: -70.360 Base-Backbone interact. energy: -0.237 local terms energy: -128.663389 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -16.738 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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -189.163487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.163487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.163487 (E_RNA) where: Base-Base interactions energy: -49.171 where: short stacking energy: -46.073 Base-Backbone interact. energy: -0.849 local terms energy: -139.143542 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -26.233 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -722.051958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.051958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.051958 (E_RNA) where: Base-Base interactions energy: -500.492 where: short stacking energy: -203.632 Base-Backbone interact. energy: -0.850 local terms energy: -220.710230 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -57.668 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -729.766936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.766936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.766936 (E_RNA) where: Base-Base interactions energy: -519.006 where: short stacking energy: -208.784 Base-Backbone interact. energy: -0.640 local terms energy: -210.120735 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -725.597270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.597270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.597270 (E_RNA) where: Base-Base interactions energy: -486.949 where: short stacking energy: -221.476 Base-Backbone interact. energy: -1.330 local terms energy: -237.318508 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -65.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -651.767374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.767374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.767374 (E_RNA) where: Base-Base interactions energy: -429.175 where: short stacking energy: -208.428 Base-Backbone interact. energy: 0.119 local terms energy: -222.711532 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -613.805261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.805261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.805261 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -185.648 Base-Backbone interact. energy: -1.559 local terms energy: -199.240694 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -502.483366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.483366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.483366 (E_RNA) where: Base-Base interactions energy: -327.868 where: short stacking energy: -151.692 Base-Backbone interact. energy: -2.724 local terms energy: -171.890935 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -513.603060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.603060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603060 (E_RNA) where: Base-Base interactions energy: -330.471 where: short stacking energy: -161.280 Base-Backbone interact. energy: -1.330 local terms energy: -181.802737 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -486.040113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.040113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.040113 (E_RNA) where: Base-Base interactions energy: -289.482 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.656 local terms energy: -195.901946 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -38.641 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -257.589041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.589041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.589041 (E_RNA) where: Base-Base interactions energy: -123.232 where: short stacking energy: -93.383 Base-Backbone interact. energy: -1.079 local terms energy: -133.277800 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -9.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -232.401296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.401296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.401296 (E_RNA) where: Base-Base interactions energy: -113.864 where: short stacking energy: -63.836 Base-Backbone interact. energy: -0.550 local terms energy: -117.988207 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: 1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -750.975088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.975088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.975088 (E_RNA) where: Base-Base interactions energy: -517.283 where: short stacking energy: -223.605 Base-Backbone interact. energy: -2.405 local terms energy: -231.287302 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -741.683653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.683653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.683653 (E_RNA) where: Base-Base interactions energy: -508.190 where: short stacking energy: -201.647 Base-Backbone interact. energy: -1.851 local terms energy: -231.642319 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -61.164 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: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -696.690856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.690856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.690856 (E_RNA) where: Base-Base interactions energy: -471.583 where: short stacking energy: -218.549 Base-Backbone interact. energy: -0.050 local terms energy: -225.058201 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -65.730 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -607.397394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.397394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397394 (E_RNA) where: Base-Base interactions energy: -408.291 where: short stacking energy: -184.445 Base-Backbone interact. energy: -1.147 local terms energy: -197.959910 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -47.327 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -628.712421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.712421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.712421 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -188.553 Base-Backbone interact. energy: -0.188 local terms energy: -209.596719 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -60.203 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: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -523.172141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.172141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.172141 (E_RNA) where: Base-Base interactions energy: -318.528 where: short stacking energy: -148.725 Base-Backbone interact. energy: -1.176 local terms energy: -203.468632 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -490.827528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.827528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.827528 (E_RNA) where: Base-Base interactions energy: -319.403 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.811 local terms energy: -170.613800 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -434.766529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.766529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.766529 (E_RNA) where: Base-Base interactions energy: -256.799 where: short stacking energy: -124.221 Base-Backbone interact. energy: -0.387 local terms energy: -177.580927 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -256.929778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.929778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.929778 (E_RNA) where: Base-Base interactions energy: -119.071 where: short stacking energy: -81.571 Base-Backbone interact. energy: 2.807 local terms energy: -140.665981 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -216.478673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.478673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.478673 (E_RNA) where: Base-Base interactions energy: -101.456 where: short stacking energy: -56.391 Base-Backbone interact. energy: -0.249 local terms energy: -114.773786 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: 8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -750.512645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.512645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.512645 (E_RNA) where: Base-Base interactions energy: -522.226 where: short stacking energy: -226.259 Base-Backbone interact. energy: -0.641 local terms energy: -227.644892 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -65.507 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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -709.186374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.186374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.186374 (E_RNA) where: Base-Base interactions energy: -478.828 where: short stacking energy: -222.262 Base-Backbone interact. energy: 0.438 local terms energy: -230.796460 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -715.912266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.912266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.912266 (E_RNA) where: Base-Base interactions energy: -487.221 where: short stacking energy: -223.911 Base-Backbone interact. energy: -0.678 local terms energy: -228.013922 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -606.440958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440958 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -176.390 Base-Backbone interact. energy: 1.131 local terms energy: -214.586336 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -44.736 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: 330 Temperature: 1.100000 Total energy: -622.488952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.488952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.488952 (E_RNA) where: Base-Base interactions energy: -406.770 where: short stacking energy: -181.723 Base-Backbone interact. energy: -0.919 local terms energy: -214.800257 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -558.395448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.395448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.395448 (E_RNA) where: Base-Base interactions energy: -374.692 where: short stacking energy: -168.464 Base-Backbone interact. energy: -1.103 local terms energy: -182.601123 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -39.967 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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -458.111180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.111180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.111180 (E_RNA) where: Base-Base interactions energy: -292.413 where: short stacking energy: -138.339 Base-Backbone interact. energy: -1.038 local terms energy: -164.660113 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -21.349 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -464.613184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.613184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.613184 (E_RNA) where: Base-Base interactions energy: -319.927 where: short stacking energy: -148.812 Base-Backbone interact. energy: -1.133 local terms energy: -143.553378 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -251.129506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.129506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.129506 (E_RNA) where: Base-Base interactions energy: -116.081 where: short stacking energy: -75.920 Base-Backbone interact. energy: -0.302 local terms energy: -134.746243 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -215.650341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.650341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.650341 (E_RNA) where: Base-Base interactions energy: -91.609 where: short stacking energy: -80.929 Base-Backbone interact. energy: 1.427 local terms energy: -125.468272 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -751.861016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.861016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.861016 (E_RNA) where: Base-Base interactions energy: -514.871 where: short stacking energy: -216.649 Base-Backbone interact. energy: -1.720 local terms energy: -235.270007 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -721.598910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.598910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.598910 (E_RNA) where: Base-Base interactions energy: -499.495 where: short stacking energy: -205.691 Base-Backbone interact. energy: 0.504 local terms energy: -222.608020 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -699.493127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.493127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.493127 (E_RNA) where: Base-Base interactions energy: -479.001 where: short stacking energy: -217.979 Base-Backbone interact. energy: -0.297 local terms energy: -220.195127 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -64.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -636.682224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.682224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.682224 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -183.682 Base-Backbone interact. energy: -0.366 local terms energy: -220.408622 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -607.363363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.363363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.363363 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.442 local terms energy: -198.755546 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -550.800035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.800035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.800035 (E_RNA) where: Base-Base interactions energy: -378.265 where: short stacking energy: -172.190 Base-Backbone interact. energy: 0.344 local terms energy: -172.879530 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -40.037 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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -468.648735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.648735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.648735 (E_RNA) where: Base-Base interactions energy: -296.149 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.447 local terms energy: -172.052262 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -506.084596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.084596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.084596 (E_RNA) where: Base-Base interactions energy: -333.284 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.271 local terms energy: -172.529481 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -233.373940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.373940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.373940 (E_RNA) where: Base-Base interactions energy: -102.676 where: short stacking energy: -85.841 Base-Backbone interact. energy: 2.391 local terms energy: -133.088534 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -191.968061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.968061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.968061 (E_RNA) where: Base-Base interactions energy: -66.482 where: short stacking energy: -64.591 Base-Backbone interact. energy: -0.638 local terms energy: -124.848801 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: 6.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -742.635396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.635396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.635396 (E_RNA) where: Base-Base interactions energy: -501.920 where: short stacking energy: -227.564 Base-Backbone interact. energy: -0.340 local terms energy: -240.374774 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -62.458 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: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -737.248422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.248422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.248422 (E_RNA) where: Base-Base interactions energy: -509.424 where: short stacking energy: -223.944 Base-Backbone interact. energy: -0.522 local terms energy: -227.302612 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -62.677 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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -652.840015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.840015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.840015 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -199.940 Base-Backbone interact. energy: -0.379 local terms energy: -217.315120 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -54.372 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -671.994920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.994920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.994920 (E_RNA) where: Base-Base interactions energy: -454.131 where: short stacking energy: -195.789 Base-Backbone interact. energy: -1.233 local terms energy: -216.630373 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -581.510520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510520 (E_RNA) where: Base-Base interactions energy: -389.724 where: short stacking energy: -192.174 Base-Backbone interact. energy: -0.169 local terms energy: -191.617643 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -50.302 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: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -574.860291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.860291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860291 (E_RNA) where: Base-Base interactions energy: -370.475 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.647 local terms energy: -203.738535 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -507.604873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.604873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.604873 (E_RNA) where: Base-Base interactions energy: -329.743 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.826 local terms energy: -177.036409 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -471.177306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.177306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.177306 (E_RNA) where: Base-Base interactions energy: -293.965 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.338 local terms energy: -176.874469 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -235.051292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.051292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.051292 (E_RNA) where: Base-Base interactions energy: -110.114 where: short stacking energy: -80.893 Base-Backbone interact. energy: -0.423 local terms energy: -124.514324 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -210.376965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.376965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.376965 (E_RNA) where: Base-Base interactions energy: -76.508 where: short stacking energy: -55.855 Base-Backbone interact. energy: 0.992 local terms energy: -134.860322 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -4.474 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: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -762.986483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.986483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.986483 (E_RNA) where: Base-Base interactions energy: -515.104 where: short stacking energy: -223.039 Base-Backbone interact. energy: -0.743 local terms energy: -247.139606 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -69.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -720.663880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.663880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.663880 (E_RNA) where: Base-Base interactions energy: -497.127 where: short stacking energy: -222.311 Base-Backbone interact. energy: -0.484 local terms energy: -223.052964 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -657.906933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.906933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.906933 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -207.746 Base-Backbone interact. energy: -1.351 local terms energy: -224.385231 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -59.698 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: 333 Temperature: 1.050000 Total energy: -683.708265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.708265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.708265 (E_RNA) where: Base-Base interactions energy: -481.971 where: short stacking energy: -211.379 Base-Backbone interact. energy: -1.008 local terms energy: -200.728646 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -62.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -619.694570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.694570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.694570 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.635 local terms energy: -198.886816 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -49.653 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -591.051006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051006 (E_RNA) where: Base-Base interactions energy: -393.504 where: short stacking energy: -155.579 Base-Backbone interact. energy: -2.069 local terms energy: -195.477935 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -513.254763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.254763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.254763 (E_RNA) where: Base-Base interactions energy: -334.725 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.620 local terms energy: -177.910027 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -466.151520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.151520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.151520 (E_RNA) where: Base-Base interactions energy: -312.679 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.828 local terms energy: -152.644279 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -226.616847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.616847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.616847 (E_RNA) where: Base-Base interactions energy: -85.143 where: short stacking energy: -75.711 Base-Backbone interact. energy: 1.238 local terms energy: -142.712448 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -200.875558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.875558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.875558 (E_RNA) where: Base-Base interactions energy: -79.741 where: short stacking energy: -65.447 Base-Backbone interact. energy: -0.640 local terms energy: -120.494207 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -24.193 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: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -762.637097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.637097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.637097 (E_RNA) where: Base-Base interactions energy: -520.329 where: short stacking energy: -226.944 Base-Backbone interact. energy: -2.202 local terms energy: -240.105596 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -729.230120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.230120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.230120 (E_RNA) where: Base-Base interactions energy: -505.477 where: short stacking energy: -232.838 Base-Backbone interact. energy: -1.156 local terms energy: -222.597175 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -61.722 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -700.662520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.662520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.662520 (E_RNA) where: Base-Base interactions energy: -473.608 where: short stacking energy: -211.768 Base-Backbone interact. energy: -0.329 local terms energy: -226.725582 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -63.586 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: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -631.014182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.014182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.014182 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -199.254 Base-Backbone interact. energy: -0.983 local terms energy: -213.196012 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -612.968214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.968214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.968214 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -190.934 Base-Backbone interact. energy: -1.252 local terms energy: -187.272228 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -604.475064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.475064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475064 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -199.969 Base-Backbone interact. energy: 0.081 local terms energy: -197.828340 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -511.575204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.575204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.575204 (E_RNA) where: Base-Base interactions energy: -337.209 where: short stacking energy: -145.708 Base-Backbone interact. energy: 0.754 local terms energy: -175.119610 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -499.824486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.824486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.824486 (E_RNA) where: Base-Base interactions energy: -326.600 where: short stacking energy: -152.526 Base-Backbone interact. energy: -1.159 local terms energy: -172.064866 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -208.627112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.627112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.627112 (E_RNA) where: Base-Base interactions energy: -68.585 where: short stacking energy: -52.278 Base-Backbone interact. energy: 1.388 local terms energy: -141.429814 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -200.002452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.002452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.002452 (E_RNA) where: Base-Base interactions energy: -76.405 where: short stacking energy: -50.843 Base-Backbone interact. energy: -0.771 local terms energy: -122.826318 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: 13.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -767.447826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.447826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.447826 (E_RNA) where: Base-Base interactions energy: -518.164 where: short stacking energy: -222.925 Base-Backbone interact. energy: -1.662 local terms energy: -247.621382 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -721.339381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.339381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.339381 (E_RNA) where: Base-Base interactions energy: -496.898 where: short stacking energy: -218.520 Base-Backbone interact. energy: -1.138 local terms energy: -223.303048 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -60.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -722.561493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.561493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.561493 (E_RNA) where: Base-Base interactions energy: -488.861 where: short stacking energy: -219.444 Base-Backbone interact. energy: -0.676 local terms energy: -233.023895 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -66.063 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -600.085397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.085397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085397 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -191.854 Base-Backbone interact. energy: 0.713 local terms energy: -212.847854 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -598.510394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.510394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510394 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -171.628 Base-Backbone interact. energy: -1.175 local terms energy: -200.452582 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -586.965101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.965101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965101 (E_RNA) where: Base-Base interactions energy: -393.268 where: short stacking energy: -173.187 Base-Backbone interact. energy: -1.428 local terms energy: -192.268804 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -519.741702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.741702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.741702 (E_RNA) where: Base-Base interactions energy: -345.458 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.851 local terms energy: -173.432714 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -498.568460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.568460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.568460 (E_RNA) where: Base-Base interactions energy: -327.766 where: short stacking energy: -141.573 Base-Backbone interact. energy: -1.083 local terms energy: -169.720110 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -219.563997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.563997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.563997 (E_RNA) where: Base-Base interactions energy: -74.799 where: short stacking energy: -69.590 Base-Backbone interact. energy: 0.548 local terms energy: -145.312338 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: 3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -195.206096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.206096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.206096 (E_RNA) where: Base-Base interactions energy: -58.339 where: short stacking energy: -36.461 Base-Backbone interact. energy: -1.391 local terms energy: -135.476680 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -756.946898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.946898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.946898 (E_RNA) where: Base-Base interactions energy: -510.512 where: short stacking energy: -225.838 Base-Backbone interact. energy: -0.889 local terms energy: -245.546202 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -714.076179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.076179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.076179 (E_RNA) where: Base-Base interactions energy: -475.253 where: short stacking energy: -220.493 Base-Backbone interact. energy: -0.827 local terms energy: -237.997074 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -64.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -702.083872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.083872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.083872 (E_RNA) where: Base-Base interactions energy: -471.366 where: short stacking energy: -208.325 Base-Backbone interact. energy: -0.276 local terms energy: -230.441699 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -68.967 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -598.994571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994571 (E_RNA) where: Base-Base interactions energy: -395.761 where: short stacking energy: -183.959 Base-Backbone interact. energy: -0.410 local terms energy: -202.823874 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -586.786132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.786132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.786132 (E_RNA) where: Base-Base interactions energy: -377.192 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.323 local terms energy: -209.271274 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -47.774 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -567.070910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.070910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.070910 (E_RNA) where: Base-Base interactions energy: -378.170 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.803 local terms energy: -188.097839 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -49.829 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: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -528.009537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.009537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.009537 (E_RNA) where: Base-Base interactions energy: -341.023 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.070 local terms energy: -186.916462 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -434.770884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.770884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.770884 (E_RNA) where: Base-Base interactions energy: -268.530 where: short stacking energy: -139.614 Base-Backbone interact. energy: -0.982 local terms energy: -165.258876 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -233.216520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.216520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.216520 (E_RNA) where: Base-Base interactions energy: -105.448 where: short stacking energy: -81.858 Base-Backbone interact. energy: 1.106 local terms energy: -128.873943 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -200.980805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.980805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.980805 (E_RNA) where: Base-Base interactions energy: -77.161 where: short stacking energy: -75.671 Base-Backbone interact. energy: -0.964 local terms energy: -122.856059 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -0.133 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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -761.249354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.249354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.249354 (E_RNA) where: Base-Base interactions energy: -507.367 where: short stacking energy: -220.669 Base-Backbone interact. energy: -0.608 local terms energy: -253.274729 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -740.247393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.247393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.247393 (E_RNA) where: Base-Base interactions energy: -501.384 where: short stacking energy: -224.662 Base-Backbone interact. energy: -0.876 local terms energy: -237.986853 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -68.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -713.843205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.843205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.843205 (E_RNA) where: Base-Base interactions energy: -497.871 where: short stacking energy: -206.369 Base-Backbone interact. energy: -1.237 local terms energy: -214.735277 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -61.404 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: 337 Temperature: 1.050000 Total energy: -598.480855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480855 (E_RNA) where: Base-Base interactions energy: -394.848 where: short stacking energy: -198.175 Base-Backbone interact. energy: -1.264 local terms energy: -202.368374 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -577.892504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.892504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.892504 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -170.173 Base-Backbone interact. energy: -1.437 local terms energy: -188.446390 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -557.077365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.077365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077365 (E_RNA) where: Base-Base interactions energy: -371.527 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.692 local terms energy: -184.858690 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -531.378278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.378278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.378278 (E_RNA) where: Base-Base interactions energy: -341.760 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.560 local terms energy: -189.059208 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -53.399 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -519.011822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.011822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.011822 (E_RNA) where: Base-Base interactions energy: -341.433 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.709 local terms energy: -176.869178 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -223.467699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.467699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.467699 (E_RNA) where: Base-Base interactions energy: -72.658 where: short stacking energy: -56.892 Base-Backbone interact. energy: 1.015 local terms energy: -151.824729 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -2.080 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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -198.559197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.559197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.559197 (E_RNA) where: Base-Base interactions energy: -65.736 where: short stacking energy: -58.220 Base-Backbone interact. energy: 0.397 local terms energy: -133.219777 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: 1.154 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: 338 Temperature: 0.900000 Total energy: -731.419323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.419323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.419323 (E_RNA) where: Base-Base interactions energy: -498.733 where: short stacking energy: -229.494 Base-Backbone interact. energy: -1.885 local terms energy: -230.801238 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -739.607587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.607587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.607587 (E_RNA) where: Base-Base interactions energy: -498.098 where: short stacking energy: -220.620 Base-Backbone interact. energy: -0.270 local terms energy: -241.239287 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -67.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -713.184903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.184903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.184903 (E_RNA) where: Base-Base interactions energy: -490.593 where: short stacking energy: -207.513 Base-Backbone interact. energy: -0.522 local terms energy: -222.070112 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -595.966981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.966981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.966981 (E_RNA) where: Base-Base interactions energy: -393.936 where: short stacking energy: -178.051 Base-Backbone interact. energy: -1.656 local terms energy: -200.375100 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -606.044310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.044310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.044310 (E_RNA) where: Base-Base interactions energy: -398.666 where: short stacking energy: -181.689 Base-Backbone interact. energy: -1.514 local terms energy: -205.863403 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -48.148 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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -560.464481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.464481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.464481 (E_RNA) where: Base-Base interactions energy: -362.218 where: short stacking energy: -170.203 Base-Backbone interact. energy: 0.469 local terms energy: -198.715791 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -528.429521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.429521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.429521 (E_RNA) where: Base-Base interactions energy: -352.183 where: short stacking energy: -161.004 Base-Backbone interact. energy: 1.387 local terms energy: -177.633868 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -520.691178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.691178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.691178 (E_RNA) where: Base-Base interactions energy: -335.980 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.007 local terms energy: -184.704512 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -209.175646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.175646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.175646 (E_RNA) where: Base-Base interactions energy: -48.928 where: short stacking energy: -45.639 Base-Backbone interact. energy: -0.366 local terms energy: -159.881546 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: 2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -206.822597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.822597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.822597 (E_RNA) where: Base-Base interactions energy: -73.890 where: short stacking energy: -57.281 Base-Backbone interact. energy: -1.317 local terms energy: -131.614885 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: 1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -732.873034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.873034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.873034 (E_RNA) where: Base-Base interactions energy: -500.798 where: short stacking energy: -227.968 Base-Backbone interact. energy: -0.240 local terms energy: -231.835315 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -67.440 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -752.462738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.462738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.462738 (E_RNA) where: Base-Base interactions energy: -505.603 where: short stacking energy: -209.990 Base-Backbone interact. energy: -0.784 local terms energy: -246.076355 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -60.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -710.011165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.011165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.011165 (E_RNA) where: Base-Base interactions energy: -478.341 where: short stacking energy: -210.376 Base-Backbone interact. energy: -1.994 local terms energy: -229.676669 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -633.297982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.297982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.297982 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -187.390 Base-Backbone interact. energy: 0.193 local terms energy: -210.744346 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -591.015954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015954 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -182.160 Base-Backbone interact. energy: -0.800 local terms energy: -190.382434 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -51.330 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -522.467178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.467178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.467178 (E_RNA) where: Base-Base interactions energy: -354.594 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.331 local terms energy: -167.541962 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -549.969990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.969990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.969990 (E_RNA) where: Base-Base interactions energy: -351.192 where: short stacking energy: -170.537 Base-Backbone interact. energy: 0.341 local terms energy: -199.119130 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -491.618565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.618565 (E_RNA) where: Base-Base interactions energy: -326.859 where: short stacking energy: -153.691 Base-Backbone interact. energy: -1.345 local terms energy: -163.414759 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -216.653114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.653114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.653114 (E_RNA) where: Base-Base interactions energy: -86.741 where: short stacking energy: -74.413 Base-Backbone interact. energy: 1.255 local terms energy: -131.167675 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -18.246 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: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -185.608751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.608751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.608751 (E_RNA) where: Base-Base interactions energy: -63.544 where: short stacking energy: -50.867 Base-Backbone interact. energy: -1.468 local terms energy: -120.596519 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: 8.111 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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -754.109853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.109853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.109853 (E_RNA) where: Base-Base interactions energy: -515.094 where: short stacking energy: -232.805 Base-Backbone interact. energy: -0.120 local terms energy: -238.895900 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -69.856 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -745.984239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.984239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.984239 (E_RNA) where: Base-Base interactions energy: -513.932 where: short stacking energy: -224.133 Base-Backbone interact. energy: -0.549 local terms energy: -231.503548 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -713.740878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.740878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.740878 (E_RNA) where: Base-Base interactions energy: -482.114 where: short stacking energy: -218.838 Base-Backbone interact. energy: -0.643 local terms energy: -230.984292 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -62.070 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -620.637765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.637765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.637765 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -196.038 Base-Backbone interact. energy: -0.455 local terms energy: -209.983533 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -52.817 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: 340 Temperature: 1.100000 Total energy: -572.108980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.108980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108980 (E_RNA) where: Base-Base interactions energy: -373.759 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.857 local terms energy: -197.493203 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -530.007983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.007983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.007983 (E_RNA) where: Base-Base interactions energy: -359.083 where: short stacking energy: -148.232 Base-Backbone interact. energy: 0.147 local terms energy: -171.071963 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -516.045122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.045122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.045122 (E_RNA) where: Base-Base interactions energy: -328.410 where: short stacking energy: -148.342 Base-Backbone interact. energy: 1.165 local terms energy: -188.799869 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -44.380 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: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -510.077778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.077778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.077778 (E_RNA) where: Base-Base interactions energy: -327.643 where: short stacking energy: -157.667 Base-Backbone interact. energy: -1.445 local terms energy: -180.989710 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -219.454174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.454174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.454174 (E_RNA) where: Base-Base interactions energy: -100.468 where: short stacking energy: -56.478 Base-Backbone interact. energy: -0.939 local terms energy: -118.047310 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: 1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -192.823353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.823353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.823353 (E_RNA) where: Base-Base interactions energy: -77.517 where: short stacking energy: -56.398 Base-Backbone interact. energy: 0.046 local terms energy: -115.352424 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: 3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -751.557547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.557547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.557547 (E_RNA) where: Base-Base interactions energy: -508.795 where: short stacking energy: -238.833 Base-Backbone interact. energy: -0.779 local terms energy: -241.983850 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -71.031 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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -749.313195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.313195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.313195 (E_RNA) where: Base-Base interactions energy: -511.797 where: short stacking energy: -221.659 Base-Backbone interact. energy: -0.778 local terms energy: -236.738471 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -706.280151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.280151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.280151 (E_RNA) where: Base-Base interactions energy: -486.852 where: short stacking energy: -218.023 Base-Backbone interact. energy: -0.202 local terms energy: -219.226340 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -64.019 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -653.129053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.129053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.129053 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -211.041 Base-Backbone interact. energy: -1.062 local terms energy: -216.773269 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -61.011 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: 341 Temperature: 1.100000 Total energy: -575.685392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685392 (E_RNA) where: Base-Base interactions energy: -374.745 where: short stacking energy: -174.385 Base-Backbone interact. energy: -3.153 local terms energy: -197.787456 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -47.575 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -529.870537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.870537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.870537 (E_RNA) where: Base-Base interactions energy: -338.301 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.536 local terms energy: -191.033738 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -514.314227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.314227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.314227 (E_RNA) where: Base-Base interactions energy: -340.252 where: short stacking energy: -155.179 Base-Backbone interact. energy: 0.375 local terms energy: -174.438115 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -36.771 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: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -491.586354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.586354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.586354 (E_RNA) where: Base-Base interactions energy: -324.785 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.534 local terms energy: -166.266855 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -297.383131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.383131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.383131 (E_RNA) where: Base-Base interactions energy: -172.190 where: short stacking energy: -79.960 Base-Backbone interact. energy: -0.835 local terms energy: -124.358105 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -15.407 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -187.018144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.018144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.018144 (E_RNA) where: Base-Base interactions energy: -87.250 where: short stacking energy: -53.597 Base-Backbone interact. energy: -0.716 local terms energy: -99.052404 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: 0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -747.369166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.369166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.369166 (E_RNA) where: Base-Base interactions energy: -526.130 where: short stacking energy: -217.345 Base-Backbone interact. energy: -1.164 local terms energy: -220.075201 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -64.947 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -720.196513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.196513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.196513 (E_RNA) where: Base-Base interactions energy: -489.741 where: short stacking energy: -212.971 Base-Backbone interact. energy: -2.795 local terms energy: -227.660887 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -63.169 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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -700.783762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.783762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.783762 (E_RNA) where: Base-Base interactions energy: -479.096 where: short stacking energy: -208.670 Base-Backbone interact. energy: -0.470 local terms energy: -221.217958 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -650.803784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.803784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.803784 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -207.148 Base-Backbone interact. energy: 0.269 local terms energy: -213.865862 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -576.042983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.042983 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -177.053 Base-Backbone interact. energy: -1.032 local terms energy: -207.325269 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.083 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: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -532.830020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.830020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.830020 (E_RNA) where: Base-Base interactions energy: -362.544 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.343 local terms energy: -169.943638 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -534.967571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.967571 (E_RNA) where: Base-Base interactions energy: -353.760 where: short stacking energy: -148.801 Base-Backbone interact. energy: 2.535 local terms energy: -183.742085 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -26.117 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -510.667590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.667590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.667590 (E_RNA) where: Base-Base interactions energy: -320.925 where: short stacking energy: -167.190 Base-Backbone interact. energy: 0.420 local terms energy: -190.161858 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -289.374373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.374373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.374373 (E_RNA) where: Base-Base interactions energy: -155.177 where: short stacking energy: -97.700 Base-Backbone interact. energy: -0.903 local terms energy: -133.294144 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -195.998017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.998017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.998017 (E_RNA) where: Base-Base interactions energy: -64.301 where: short stacking energy: -48.373 Base-Backbone interact. energy: -0.205 local terms energy: -131.491897 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -772.561072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.561072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.561072 (E_RNA) where: Base-Base interactions energy: -524.672 where: short stacking energy: -215.576 Base-Backbone interact. energy: -0.300 local terms energy: -247.589624 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -63.438 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -719.347116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.347116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.347116 (E_RNA) where: Base-Base interactions energy: -498.759 where: short stacking energy: -217.844 Base-Backbone interact. energy: -0.266 local terms energy: -220.322818 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -705.218345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.218345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.218345 (E_RNA) where: Base-Base interactions energy: -492.593 where: short stacking energy: -220.568 Base-Backbone interact. energy: 1.928 local terms energy: -214.553358 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -627.948857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.948857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.948857 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -193.254 Base-Backbone interact. energy: -0.394 local terms energy: -211.380682 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -61.277 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -594.206088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.206088 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -189.676 Base-Backbone interact. energy: -1.047 local terms energy: -206.409208 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -541.715523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.715523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.715523 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -154.529 Base-Backbone interact. energy: -1.921 local terms energy: -174.914166 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -27.762 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: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -472.275024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.275024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.275024 (E_RNA) where: Base-Base interactions energy: -304.379 where: short stacking energy: -139.960 Base-Backbone interact. energy: 0.342 local terms energy: -168.237334 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -22.145 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -501.481433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.481433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.481433 (E_RNA) where: Base-Base interactions energy: -321.258 where: short stacking energy: -146.380 Base-Backbone interact. energy: 0.042 local terms energy: -180.265420 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -29.203 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -291.986025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.986025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.986025 (E_RNA) where: Base-Base interactions energy: -160.889 where: short stacking energy: -99.506 Base-Backbone interact. energy: -0.532 local terms energy: -130.564883 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -192.333262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.333262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.333262 (E_RNA) where: Base-Base interactions energy: -75.181 where: short stacking energy: -63.389 Base-Backbone interact. energy: -1.215 local terms energy: -115.936646 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: 5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -751.495553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.495553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.495553 (E_RNA) where: Base-Base interactions energy: -523.147 where: short stacking energy: -222.319 Base-Backbone interact. energy: -1.047 local terms energy: -227.301446 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -731.707812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.707812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.707812 (E_RNA) where: Base-Base interactions energy: -501.319 where: short stacking energy: -231.288 Base-Backbone interact. energy: -1.322 local terms energy: -229.067143 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -709.447450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.447450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.447450 (E_RNA) where: Base-Base interactions energy: -480.203 where: short stacking energy: -213.362 Base-Backbone interact. energy: -0.899 local terms energy: -228.345764 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -67.600 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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -644.898064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.898064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.898064 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -206.562 Base-Backbone interact. energy: 1.569 local terms energy: -221.435490 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -613.006156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.006156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.006156 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -192.407 Base-Backbone interact. energy: -1.315 local terms energy: -203.451513 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -548.715404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.715404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715404 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.806 local terms energy: -174.943799 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -525.420250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.420250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.420250 (E_RNA) where: Base-Base interactions energy: -335.531 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.867 local terms energy: -189.022379 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -425.728076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.728076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.728076 (E_RNA) where: Base-Base interactions energy: -285.591 where: short stacking energy: -126.848 Base-Backbone interact. energy: 5.348 local terms energy: -145.484500 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -293.468388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.468388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.468388 (E_RNA) where: Base-Base interactions energy: -139.535 where: short stacking energy: -75.957 Base-Backbone interact. energy: 1.633 local terms energy: -155.566373 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -176.936468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.936468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.936468 (E_RNA) where: Base-Base interactions energy: -63.339 where: short stacking energy: -52.819 Base-Backbone interact. energy: 3.719 local terms energy: -117.316228 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: 9.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -745.445608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.445608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.445608 (E_RNA) where: Base-Base interactions energy: -516.414 where: short stacking energy: -217.639 Base-Backbone interact. energy: -0.881 local terms energy: -228.150691 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -737.441356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.441356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.441356 (E_RNA) where: Base-Base interactions energy: -499.958 where: short stacking energy: -232.807 Base-Backbone interact. energy: -0.858 local terms energy: -236.625365 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -707.488013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.488013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.488013 (E_RNA) where: Base-Base interactions energy: -477.130 where: short stacking energy: -219.052 Base-Backbone interact. energy: 0.840 local terms energy: -231.197791 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -59.445 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -610.686282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.686282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.686282 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -181.651 Base-Backbone interact. energy: -3.345 local terms energy: -195.082658 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -619.946513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.946513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.946513 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -191.032 Base-Backbone interact. energy: 0.151 local terms energy: -204.772781 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -52.827 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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -537.157927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.157927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.157927 (E_RNA) where: Base-Base interactions energy: -347.976 where: short stacking energy: -154.582 Base-Backbone interact. energy: -1.124 local terms energy: -188.058243 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -511.767768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.767768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.767768 (E_RNA) where: Base-Base interactions energy: -338.936 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.588 local terms energy: -172.243710 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -417.654743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.654743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.654743 (E_RNA) where: Base-Base interactions energy: -259.588 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.290 local terms energy: -157.777177 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -315.992458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.992458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.992458 (E_RNA) where: Base-Base interactions energy: -169.395 where: short stacking energy: -98.535 Base-Backbone interact. energy: 2.571 local terms energy: -149.169170 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -200.326536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.326536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.326536 (E_RNA) where: Base-Base interactions energy: -77.687 where: short stacking energy: -60.836 Base-Backbone interact. energy: 0.274 local terms energy: -122.913582 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.415 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -752.765540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.765540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.765540 (E_RNA) where: Base-Base interactions energy: -516.676 where: short stacking energy: -229.553 Base-Backbone interact. energy: -0.061 local terms energy: -236.029253 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -736.043277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.043277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.043277 (E_RNA) where: Base-Base interactions energy: -497.196 where: short stacking energy: -204.751 Base-Backbone interact. energy: -0.396 local terms energy: -238.451274 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -63.614 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -696.716320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.716320 (E_RNA) where: Base-Base interactions energy: -480.766 where: short stacking energy: -213.695 Base-Backbone interact. energy: -0.802 local terms energy: -215.148477 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -608.962069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.962069 (E_RNA) where: Base-Base interactions energy: -402.909 where: short stacking energy: -189.737 Base-Backbone interact. energy: -1.732 local terms energy: -204.321246 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -45.088 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -631.984559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.984559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.984559 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -203.423 Base-Backbone interact. energy: -0.844 local terms energy: -204.569572 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -61.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -550.632299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.632299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.632299 (E_RNA) where: Base-Base interactions energy: -363.558 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.189 local terms energy: -186.884483 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -36.711 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: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -531.736157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.736157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.736157 (E_RNA) where: Base-Base interactions energy: -360.913 where: short stacking energy: -166.350 Base-Backbone interact. energy: -1.219 local terms energy: -169.603727 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -436.523323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.523323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.523323 (E_RNA) where: Base-Base interactions energy: -262.880 where: short stacking energy: -127.491 Base-Backbone interact. energy: 0.248 local terms energy: -173.891151 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -317.338595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.338595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.338595 (E_RNA) where: Base-Base interactions energy: -180.479 where: short stacking energy: -91.844 Base-Backbone interact. energy: 0.701 local terms energy: -137.561426 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -14.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -201.317292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.317292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.317292 (E_RNA) where: Base-Base interactions energy: -77.406 where: short stacking energy: -67.104 Base-Backbone interact. energy: -0.705 local terms energy: -123.206509 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -757.041406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.041406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.041406 (E_RNA) where: Base-Base interactions energy: -502.540 where: short stacking energy: -226.600 Base-Backbone interact. energy: -0.498 local terms energy: -254.004329 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -67.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -715.926576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.926576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.926576 (E_RNA) where: Base-Base interactions energy: -504.751 where: short stacking energy: -220.912 Base-Backbone interact. energy: -0.882 local terms energy: -210.293536 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -60.243 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -694.511142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.511142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.511142 (E_RNA) where: Base-Base interactions energy: -485.012 where: short stacking energy: -197.954 Base-Backbone interact. energy: -0.462 local terms energy: -209.037494 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -662.779253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.779253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.779253 (E_RNA) where: Base-Base interactions energy: -444.386 where: short stacking energy: -201.194 Base-Backbone interact. energy: 2.476 local terms energy: -220.869673 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -606.748110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.748110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.748110 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -188.838 Base-Backbone interact. energy: -1.864 local terms energy: -198.489155 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -537.756903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.756903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.756903 (E_RNA) where: Base-Base interactions energy: -346.319 where: short stacking energy: -168.711 Base-Backbone interact. energy: 1.440 local terms energy: -192.877774 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -545.431048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.431048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.431048 (E_RNA) where: Base-Base interactions energy: -356.431 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.471 local terms energy: -188.529004 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -40.417 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: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -435.691589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.691589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.691589 (E_RNA) where: Base-Base interactions energy: -275.885 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.781 local terms energy: -159.025899 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -304.680495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.680495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.680495 (E_RNA) where: Base-Base interactions energy: -154.695 where: short stacking energy: -80.876 Base-Backbone interact. energy: -0.920 local terms energy: -149.065303 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -9.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -245.088538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.088538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.088538 (E_RNA) where: Base-Base interactions energy: -111.616 where: short stacking energy: -61.445 Base-Backbone interact. energy: 2.802 local terms energy: -136.274801 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: 1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -745.102037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.102037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.102037 (E_RNA) where: Base-Base interactions energy: -506.792 where: short stacking energy: -225.635 Base-Backbone interact. energy: -1.482 local terms energy: -236.828060 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -69.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -721.789092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.789092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.789092 (E_RNA) where: Base-Base interactions energy: -489.394 where: short stacking energy: -197.937 Base-Backbone interact. energy: -1.292 local terms energy: -231.103317 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -717.064464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.064464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.064464 (E_RNA) where: Base-Base interactions energy: -492.544 where: short stacking energy: -204.974 Base-Backbone interact. energy: -2.948 local terms energy: -221.572067 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -57.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -650.957256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.957256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.957256 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -202.289 Base-Backbone interact. energy: -0.228 local terms energy: -209.087442 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -62.529 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -633.756683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.756683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.756683 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -207.999 Base-Backbone interact. energy: -0.225 local terms energy: -213.643391 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -54.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -504.080249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.080249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.080249 (E_RNA) where: Base-Base interactions energy: -324.756 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.799 local terms energy: -178.524996 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -563.464396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.464396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464396 (E_RNA) where: Base-Base interactions energy: -388.632 where: short stacking energy: -150.159 Base-Backbone interact. energy: -2.191 local terms energy: -172.641567 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -421.164309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.164309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.164309 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -120.607 Base-Backbone interact. energy: 0.447 local terms energy: -173.362680 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -295.662224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.662224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.662224 (E_RNA) where: Base-Base interactions energy: -153.681 where: short stacking energy: -100.478 Base-Backbone interact. energy: -0.925 local terms energy: -141.056928 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -198.828520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.828520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.828520 (E_RNA) where: Base-Base interactions energy: -74.089 where: short stacking energy: -52.565 Base-Backbone interact. energy: -0.654 local terms energy: -124.085625 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: 5.912 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: 349 Temperature: 0.900000 Total energy: -741.357833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.357833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.357833 (E_RNA) where: Base-Base interactions energy: -500.180 where: short stacking energy: -220.829 Base-Backbone interact. energy: -0.430 local terms energy: -240.748375 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -64.425 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -726.116790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.116790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.116790 (E_RNA) where: Base-Base interactions energy: -508.625 where: short stacking energy: -218.492 Base-Backbone interact. energy: -0.218 local terms energy: -217.273504 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -58.044 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: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -711.600011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.600011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.600011 (E_RNA) where: Base-Base interactions energy: -478.285 where: short stacking energy: -205.474 Base-Backbone interact. energy: -1.789 local terms energy: -231.526226 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -58.728 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -606.488675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.488675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.488675 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -201.494 Base-Backbone interact. energy: -1.104 local terms energy: -178.298912 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -640.279447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.279447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.279447 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -204.598 Base-Backbone interact. energy: -0.897 local terms energy: -217.176982 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -63.054 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: 349 Temperature: 1.150000 Total energy: -551.035560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.035560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.035560 (E_RNA) where: Base-Base interactions energy: -341.228 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.329 local terms energy: -209.478722 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -548.306793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.306793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.306793 (E_RNA) where: Base-Base interactions energy: -364.013 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.794 local terms energy: -183.500636 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -25.620 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: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -438.478851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.478851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.478851 (E_RNA) where: Base-Base interactions energy: -276.878 where: short stacking energy: -125.654 Base-Backbone interact. energy: -0.711 local terms energy: -160.889608 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -293.624282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.624282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.624282 (E_RNA) where: Base-Base interactions energy: -154.794 where: short stacking energy: -88.143 Base-Backbone interact. energy: 0.091 local terms energy: -138.920620 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -207.601697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.601697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.601697 (E_RNA) where: Base-Base interactions energy: -88.770 where: short stacking energy: -70.529 Base-Backbone interact. energy: 0.329 local terms energy: -119.160948 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -738.050845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.050845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.050845 (E_RNA) where: Base-Base interactions energy: -499.448 where: short stacking energy: -228.211 Base-Backbone interact. energy: -0.757 local terms energy: -237.846116 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -64.411 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: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -736.148020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.148020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.148020 (E_RNA) where: Base-Base interactions energy: -500.782 where: short stacking energy: -221.551 Base-Backbone interact. energy: -0.657 local terms energy: -234.709532 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -698.356330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.356330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.356330 (E_RNA) where: Base-Base interactions energy: -465.540 where: short stacking energy: -205.311 Base-Backbone interact. energy: -1.488 local terms energy: -231.328057 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -632.503841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.503841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.503841 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -190.260 Base-Backbone interact. energy: -0.585 local terms energy: -218.790316 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -56.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -621.420157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.420157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.420157 (E_RNA) where: Base-Base interactions energy: -417.129 where: short stacking energy: -187.789 Base-Backbone interact. energy: -0.404 local terms energy: -203.887263 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -58.250 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -531.995839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.995839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.995839 (E_RNA) where: Base-Base interactions energy: -325.472 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.781 local terms energy: -205.742207 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -557.244016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.244016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.244016 (E_RNA) where: Base-Base interactions energy: -382.021 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.904 local terms energy: -174.318670 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -445.625538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.625538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.625538 (E_RNA) where: Base-Base interactions energy: -279.357 where: short stacking energy: -133.115 Base-Backbone interact. energy: -2.119 local terms energy: -164.148671 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -307.697962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.697962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.697962 (E_RNA) where: Base-Base interactions energy: -180.067 where: short stacking energy: -91.546 Base-Backbone interact. energy: 2.368 local terms energy: -129.999192 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -6.430 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: 350 Temperature: 1.350000 Total energy: -262.875225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.875225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.875225 (E_RNA) where: Base-Base interactions energy: -136.002 where: short stacking energy: -74.020 Base-Backbone interact. energy: 2.217 local terms energy: -129.089807 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -1.260 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -757.075915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.075915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.075915 (E_RNA) where: Base-Base interactions energy: -518.712 where: short stacking energy: -238.219 Base-Backbone interact. energy: -1.781 local terms energy: -236.582852 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -722.389005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.389005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.389005 (E_RNA) where: Base-Base interactions energy: -500.404 where: short stacking energy: -213.856 Base-Backbone interact. energy: -1.330 local terms energy: -220.655660 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -60.840 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: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -720.334933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.334933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.334933 (E_RNA) where: Base-Base interactions energy: -491.732 where: short stacking energy: -216.325 Base-Backbone interact. energy: -1.406 local terms energy: -227.196354 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -622.892643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.892643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.892643 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -188.891 Base-Backbone interact. energy: -1.602 local terms energy: -206.091740 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -620.166094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.166094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.166094 (E_RNA) where: Base-Base interactions energy: -408.290 where: short stacking energy: -182.397 Base-Backbone interact. energy: -0.563 local terms energy: -211.313201 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -557.187288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.187288 (E_RNA) where: Base-Base interactions energy: -361.805 where: short stacking energy: -161.806 Base-Backbone interact. energy: -1.532 local terms energy: -193.849866 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -507.807002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.807002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.807002 (E_RNA) where: Base-Base interactions energy: -335.582 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.915 local terms energy: -171.309715 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -422.000650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.000650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.000650 (E_RNA) where: Base-Base interactions energy: -260.203 where: short stacking energy: -124.225 Base-Backbone interact. energy: -1.014 local terms energy: -160.783125 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -21.365 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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -317.811788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.811788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.811788 (E_RNA) where: Base-Base interactions energy: -165.900 where: short stacking energy: -83.802 Base-Backbone interact. energy: -1.297 local terms energy: -150.615420 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -22.609 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -300.457115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.457115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.457115 (E_RNA) where: Base-Base interactions energy: -169.203 where: short stacking energy: -89.255 Base-Backbone interact. energy: 0.028 local terms energy: -131.282280 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -748.791094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.791094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.791094 (E_RNA) where: Base-Base interactions energy: -505.964 where: short stacking energy: -216.035 Base-Backbone interact. energy: -1.671 local terms energy: -241.155302 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -65.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -737.854310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.854310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.854310 (E_RNA) where: Base-Base interactions energy: -516.962 where: short stacking energy: -221.749 Base-Backbone interact. energy: -0.331 local terms energy: -220.561470 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -734.535565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.535565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.535565 (E_RNA) where: Base-Base interactions energy: -510.076 where: short stacking energy: -219.273 Base-Backbone interact. energy: -1.265 local terms energy: -223.195241 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -55.612 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -620.967935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.967935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.967935 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -189.075 Base-Backbone interact. energy: -0.961 local terms energy: -201.882342 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -618.284055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.284055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.284055 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -183.879 Base-Backbone interact. energy: -1.869 local terms energy: -203.721693 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -55.527 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: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -565.880854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.880854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.880854 (E_RNA) where: Base-Base interactions energy: -369.300 where: short stacking energy: -172.129 Base-Backbone interact. energy: -2.891 local terms energy: -193.689763 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -527.016141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.016141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.016141 (E_RNA) where: Base-Base interactions energy: -334.093 where: short stacking energy: -161.585 Base-Backbone interact. energy: 0.019 local terms energy: -192.941298 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -440.046461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.046461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.046461 (E_RNA) where: Base-Base interactions energy: -270.147 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.275 local terms energy: -169.624661 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -350.048081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.048081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.048081 (E_RNA) where: Base-Base interactions energy: -206.772 where: short stacking energy: -126.258 Base-Backbone interact. energy: -1.119 local terms energy: -142.157356 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -279.107607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.107607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.107607 (E_RNA) where: Base-Base interactions energy: -136.360 where: short stacking energy: -72.231 Base-Backbone interact. energy: 0.851 local terms energy: -143.599351 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -743.036495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.036495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.036495 (E_RNA) where: Base-Base interactions energy: -507.243 where: short stacking energy: -226.000 Base-Backbone interact. energy: -1.134 local terms energy: -234.659856 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -69.043 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: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -725.873393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.873393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.873393 (E_RNA) where: Base-Base interactions energy: -491.532 where: short stacking energy: -214.888 Base-Backbone interact. energy: -0.597 local terms energy: -233.744319 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -61.937 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -722.223823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.223823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.223823 (E_RNA) where: Base-Base interactions energy: -498.756 where: short stacking energy: -214.326 Base-Backbone interact. energy: -2.052 local terms energy: -221.415818 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -647.653374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.653374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.653374 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -209.476 Base-Backbone interact. energy: -2.255 local terms energy: -216.905325 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -61.987 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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -623.179509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.179509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.179509 (E_RNA) where: Base-Base interactions energy: -418.377 where: short stacking energy: -189.883 Base-Backbone interact. energy: -0.522 local terms energy: -204.279902 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -544.072699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.072699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072699 (E_RNA) where: Base-Base interactions energy: -362.070 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.062 local terms energy: -181.940435 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -522.600636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.600636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.600636 (E_RNA) where: Base-Base interactions energy: -328.917 where: short stacking energy: -162.712 Base-Backbone interact. energy: 0.038 local terms energy: -193.721533 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -442.059201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.059201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.059201 (E_RNA) where: Base-Base interactions energy: -259.994 where: short stacking energy: -128.927 Base-Backbone interact. energy: -0.303 local terms energy: -181.762614 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -35.935 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: 353 Temperature: 1.300000 Total energy: -354.733142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.733142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.733142 (E_RNA) where: Base-Base interactions energy: -204.277 where: short stacking energy: -118.189 Base-Backbone interact. energy: -1.059 local terms energy: -149.396325 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -194.223885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.223885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.223885 (E_RNA) where: Base-Base interactions energy: -70.973 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.815 local terms energy: -122.435212 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: 4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -741.443443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.443443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.443443 (E_RNA) where: Base-Base interactions energy: -504.594 where: short stacking energy: -233.831 Base-Backbone interact. energy: -0.387 local terms energy: -236.462779 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -67.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -729.292455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.292455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.292455 (E_RNA) where: Base-Base interactions energy: -501.580 where: short stacking energy: -229.594 Base-Backbone interact. energy: -0.177 local terms energy: -227.535762 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -711.437403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.437403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.437403 (E_RNA) where: Base-Base interactions energy: -484.254 where: short stacking energy: -208.527 Base-Backbone interact. energy: -0.694 local terms energy: -226.489485 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -59.731 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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -643.664896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.664896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.664896 (E_RNA) where: Base-Base interactions energy: -439.994 where: short stacking energy: -201.386 Base-Backbone interact. energy: -0.782 local terms energy: -202.889103 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -595.333324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.333324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.333324 (E_RNA) where: Base-Base interactions energy: -388.717 where: short stacking energy: -183.499 Base-Backbone interact. energy: -1.690 local terms energy: -204.925928 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -546.332773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.332773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.332773 (E_RNA) where: Base-Base interactions energy: -358.234 where: short stacking energy: -165.474 Base-Backbone interact. energy: 0.109 local terms energy: -188.207629 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -35.232 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -521.164491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.164491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.164491 (E_RNA) where: Base-Base interactions energy: -338.577 where: short stacking energy: -144.132 Base-Backbone interact. energy: -1.000 local terms energy: -181.587438 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -423.863428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.863428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.863428 (E_RNA) where: Base-Base interactions energy: -250.152 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.853 local terms energy: -172.858220 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -357.227862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.227862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.227862 (E_RNA) where: Base-Base interactions energy: -214.882 where: short stacking energy: -108.725 Base-Backbone interact. energy: 0.356 local terms energy: -142.701970 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -200.487011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.487011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.487011 (E_RNA) where: Base-Base interactions energy: -81.888 where: short stacking energy: -76.780 Base-Backbone interact. energy: 3.038 local terms energy: -121.636872 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -757.635384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.635384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.635384 (E_RNA) where: Base-Base interactions energy: -543.197 where: short stacking energy: -226.789 Base-Backbone interact. energy: -0.653 local terms energy: -213.785579 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -702.827062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.827062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.827062 (E_RNA) where: Base-Base interactions energy: -496.368 where: short stacking energy: -217.542 Base-Backbone interact. energy: -0.435 local terms energy: -206.024303 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -54.937 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -711.974073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.974073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.974073 (E_RNA) where: Base-Base interactions energy: -477.724 where: short stacking energy: -221.274 Base-Backbone interact. energy: -0.251 local terms energy: -233.998523 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -67.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -644.936865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.936865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.936865 (E_RNA) where: Base-Base interactions energy: -433.851 where: short stacking energy: -195.947 Base-Backbone interact. energy: 0.039 local terms energy: -211.124814 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -612.908494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.908494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.908494 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -197.712 Base-Backbone interact. energy: 2.410 local terms energy: -210.495243 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -57.016 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -539.039141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.039141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.039141 (E_RNA) where: Base-Base interactions energy: -348.261 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.326 local terms energy: -190.452215 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -481.516781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.516781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.516781 (E_RNA) where: Base-Base interactions energy: -307.989 where: short stacking energy: -144.605 Base-Backbone interact. energy: 2.800 local terms energy: -176.327261 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -427.865230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.865230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.865230 (E_RNA) where: Base-Base interactions energy: -266.839 where: short stacking energy: -131.535 Base-Backbone interact. energy: -0.360 local terms energy: -160.666064 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -358.200800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.200800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.200800 (E_RNA) where: Base-Base interactions energy: -199.028 where: short stacking energy: -107.935 Base-Backbone interact. energy: 0.434 local terms energy: -159.606759 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -15.974 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -194.897621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.897621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.897621 (E_RNA) where: Base-Base interactions energy: -65.686 where: short stacking energy: -65.686 Base-Backbone interact. energy: -1.505 local terms energy: -127.706979 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -763.135693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.135693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.135693 (E_RNA) where: Base-Base interactions energy: -518.253 where: short stacking energy: -227.163 Base-Backbone interact. energy: -0.060 local terms energy: -244.822095 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -722.654909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.654909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.654909 (E_RNA) where: Base-Base interactions energy: -501.880 where: short stacking energy: -213.880 Base-Backbone interact. energy: 1.195 local terms energy: -221.969543 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -716.697628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.697628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.697628 (E_RNA) where: Base-Base interactions energy: -490.696 where: short stacking energy: -211.944 Base-Backbone interact. energy: -1.414 local terms energy: -224.587805 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -63.159 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: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -665.751601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.751601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.751601 (E_RNA) where: Base-Base interactions energy: -466.758 where: short stacking energy: -186.685 Base-Backbone interact. energy: 0.015 local terms energy: -199.009075 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -537.154095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.154095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.154095 (E_RNA) where: Base-Base interactions energy: -348.526 where: short stacking energy: -156.314 Base-Backbone interact. energy: 0.989 local terms energy: -189.616746 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -32.983 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -561.480545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.480545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.480545 (E_RNA) where: Base-Base interactions energy: -362.317 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.618 local terms energy: -198.545499 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -506.603259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.603259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.603259 (E_RNA) where: Base-Base interactions energy: -329.748 where: short stacking energy: -152.966 Base-Backbone interact. energy: -1.206 local terms energy: -175.649681 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -37.355 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -432.304464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.304464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.304464 (E_RNA) where: Base-Base interactions energy: -262.571 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.308 local terms energy: -169.425614 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -28.525 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -371.817189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.817189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.817189 (E_RNA) where: Base-Base interactions energy: -213.170 where: short stacking energy: -116.842 Base-Backbone interact. energy: -1.535 local terms energy: -157.112444 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -231.789948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.789948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.789948 (E_RNA) where: Base-Base interactions energy: -106.575 where: short stacking energy: -69.968 Base-Backbone interact. energy: 0.386 local terms energy: -125.600842 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -0.532 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: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -744.133194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.133194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.133194 (E_RNA) where: Base-Base interactions energy: -509.280 where: short stacking energy: -223.306 Base-Backbone interact. energy: -0.107 local terms energy: -234.745741 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -64.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -710.377865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.377865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.377865 (E_RNA) where: Base-Base interactions energy: -480.023 where: short stacking energy: -214.946 Base-Backbone interact. energy: -1.208 local terms energy: -229.146769 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -65.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -708.181328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.181328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.181328 (E_RNA) where: Base-Base interactions energy: -480.119 where: short stacking energy: -217.799 Base-Backbone interact. energy: -1.396 local terms energy: -226.665991 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -60.932 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: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -662.144391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.144391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.144391 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -194.024 Base-Backbone interact. energy: 0.589 local terms energy: -226.691037 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -64.245 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -543.918795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.918795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.918795 (E_RNA) where: Base-Base interactions energy: -363.160 where: short stacking energy: -162.683 Base-Backbone interact. energy: 0.275 local terms energy: -181.034309 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -597.642846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.642846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.642846 (E_RNA) where: Base-Base interactions energy: -392.295 where: short stacking energy: -188.619 Base-Backbone interact. energy: -0.656 local terms energy: -204.691984 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -509.070287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.070287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.070287 (E_RNA) where: Base-Base interactions energy: -332.655 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.623 local terms energy: -175.792519 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -407.863644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.863644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.863644 (E_RNA) where: Base-Base interactions energy: -237.126 where: short stacking energy: -116.884 Base-Backbone interact. energy: -0.332 local terms energy: -170.406300 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -379.328228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.328228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.328228 (E_RNA) where: Base-Base interactions energy: -221.896 where: short stacking energy: -122.738 Base-Backbone interact. energy: 0.360 local terms energy: -157.792214 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -31.677 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: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -254.954545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.954545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.954545 (E_RNA) where: Base-Base interactions energy: -119.113 where: short stacking energy: -76.520 Base-Backbone interact. energy: -0.497 local terms energy: -135.344437 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -14.835 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: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -741.998813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.998813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.998813 (E_RNA) where: Base-Base interactions energy: -502.960 where: short stacking energy: -210.663 Base-Backbone interact. energy: -1.263 local terms energy: -237.775392 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -56.298 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: 358 Temperature: 0.950000 Total energy: -728.818876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.818876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.818876 (E_RNA) where: Base-Base interactions energy: -507.330 where: short stacking energy: -200.168 Base-Backbone interact. energy: -1.209 local terms energy: -220.279689 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -713.150424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.150424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.150424 (E_RNA) where: Base-Base interactions energy: -486.730 where: short stacking energy: -215.202 Base-Backbone interact. energy: -2.324 local terms energy: -224.096666 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -53.713 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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -666.703561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.703561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.703561 (E_RNA) where: Base-Base interactions energy: -450.137 where: short stacking energy: -207.100 Base-Backbone interact. energy: 0.926 local terms energy: -217.492421 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -649.127287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.127287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.127287 (E_RNA) where: Base-Base interactions energy: -444.010 where: short stacking energy: -200.279 Base-Backbone interact. energy: 1.471 local terms energy: -206.588073 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -591.004139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004139 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -181.003 Base-Backbone interact. energy: 0.012 local terms energy: -198.027212 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -496.757394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.757394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.757394 (E_RNA) where: Base-Base interactions energy: -305.693 where: short stacking energy: -150.820 Base-Backbone interact. energy: -1.297 local terms energy: -189.767350 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -33.436 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: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -436.528499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.528499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.528499 (E_RNA) where: Base-Base interactions energy: -260.410 where: short stacking energy: -128.100 Base-Backbone interact. energy: -0.322 local terms energy: -175.796202 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -28.841 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: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -349.775321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.775321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.775321 (E_RNA) where: Base-Base interactions energy: -201.641 where: short stacking energy: -110.314 Base-Backbone interact. energy: -1.824 local terms energy: -146.310247 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -227.395498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.395498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.395498 (E_RNA) where: Base-Base interactions energy: -111.891 where: short stacking energy: -61.290 Base-Backbone interact. energy: -0.677 local terms energy: -114.827146 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -734.665659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.665659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.665659 (E_RNA) where: Base-Base interactions energy: -493.248 where: short stacking energy: -217.482 Base-Backbone interact. energy: -0.200 local terms energy: -241.217527 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -61.927 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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -738.041162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.041162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.041162 (E_RNA) where: Base-Base interactions energy: -517.967 where: short stacking energy: -218.978 Base-Backbone interact. energy: -0.570 local terms energy: -219.504524 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -710.154788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.154788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.154788 (E_RNA) where: Base-Base interactions energy: -491.620 where: short stacking energy: -208.865 Base-Backbone interact. energy: -1.735 local terms energy: -216.800351 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -657.575670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.575670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.575670 (E_RNA) where: Base-Base interactions energy: -436.437 where: short stacking energy: -181.056 Base-Backbone interact. energy: 0.099 local terms energy: -221.238075 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -52.482 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -639.616866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.616866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.616866 (E_RNA) where: Base-Base interactions energy: -438.051 where: short stacking energy: -199.558 Base-Backbone interact. energy: 1.698 local terms energy: -203.264330 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -571.918877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.918877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918877 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -181.416 Base-Backbone interact. energy: -1.516 local terms energy: -184.073879 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -507.417127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.417127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.417127 (E_RNA) where: Base-Base interactions energy: -319.834 where: short stacking energy: -148.914 Base-Backbone interact. energy: -1.356 local terms energy: -186.227330 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -442.310578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.310578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.310578 (E_RNA) where: Base-Base interactions energy: -270.643 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.692 local terms energy: -170.975807 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -338.509606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.509606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.509606 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -106.210 Base-Backbone interact. energy: -0.451 local terms energy: -134.192443 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -6.544 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -216.521262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.521262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.521262 (E_RNA) where: Base-Base interactions energy: -101.496 where: short stacking energy: -67.286 Base-Backbone interact. energy: -1.176 local terms energy: -113.848834 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: 2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -739.116120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.116120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.116120 (E_RNA) where: Base-Base interactions energy: -492.052 where: short stacking energy: -222.094 Base-Backbone interact. energy: -1.397 local terms energy: -245.666427 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -61.168 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -736.524363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.524363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.524363 (E_RNA) where: Base-Base interactions energy: -505.349 where: short stacking energy: -214.278 Base-Backbone interact. energy: -1.032 local terms energy: -230.143532 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -67.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -719.594115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.594115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.594115 (E_RNA) where: Base-Base interactions energy: -488.313 where: short stacking energy: -206.005 Base-Backbone interact. energy: -1.961 local terms energy: -229.319942 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -64.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -636.872534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.872534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.872534 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -200.071 Base-Backbone interact. energy: -0.884 local terms energy: -195.827077 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -642.101964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.101964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.101964 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -207.442 Base-Backbone interact. energy: 0.287 local terms energy: -210.354939 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -584.686112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.686112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686112 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -175.885 Base-Backbone interact. energy: -0.805 local terms energy: -191.025632 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -530.433578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.433578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.433578 (E_RNA) where: Base-Base interactions energy: -339.688 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.746 local terms energy: -189.999083 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -35.272 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: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -428.336938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.336938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.336938 (E_RNA) where: Base-Base interactions energy: -259.626 where: short stacking energy: -131.877 Base-Backbone interact. energy: 1.460 local terms energy: -170.170192 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -23.639 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -363.420709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.420709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.420709 (E_RNA) where: Base-Base interactions energy: -212.694 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.215 local terms energy: -150.511566 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -180.097943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.097943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.097943 (E_RNA) where: Base-Base interactions energy: -54.957 where: short stacking energy: -48.710 Base-Backbone interact. energy: -0.260 local terms energy: -124.880914 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: 7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -729.965295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.965295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.965295 (E_RNA) where: Base-Base interactions energy: -486.395 where: short stacking energy: -221.115 Base-Backbone interact. energy: -0.476 local terms energy: -243.094878 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -64.873 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: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -743.554071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.554071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.554071 (E_RNA) where: Base-Base interactions energy: -502.954 where: short stacking energy: -229.364 Base-Backbone interact. energy: -0.970 local terms energy: -239.630801 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -67.297 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -723.194489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.194489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.194489 (E_RNA) where: Base-Base interactions energy: -490.774 where: short stacking energy: -219.299 Base-Backbone interact. energy: -1.327 local terms energy: -231.093698 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -60.728 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -664.017308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.017308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.017308 (E_RNA) where: Base-Base interactions energy: -444.998 where: short stacking energy: -196.802 Base-Backbone interact. energy: -0.414 local terms energy: -218.604957 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -625.944481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.944481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.944481 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.518 local terms energy: -196.422643 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -603.786753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.786753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.786753 (E_RNA) where: Base-Base interactions energy: -407.369 where: short stacking energy: -189.543 Base-Backbone interact. energy: -0.745 local terms energy: -195.673496 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -507.040851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.040851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.040851 (E_RNA) where: Base-Base interactions energy: -327.999 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.110 local terms energy: -178.931320 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -42.993 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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -412.909752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.909752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.909752 (E_RNA) where: Base-Base interactions energy: -252.799 where: short stacking energy: -126.681 Base-Backbone interact. energy: -1.604 local terms energy: -158.506193 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -31.581 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -363.542868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.542868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.542868 (E_RNA) where: Base-Base interactions energy: -201.490 where: short stacking energy: -91.854 Base-Backbone interact. energy: -1.666 local terms energy: -160.386691 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -199.751027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.751027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.751027 (E_RNA) where: Base-Base interactions energy: -77.420 where: short stacking energy: -64.091 Base-Backbone interact. energy: -0.844 local terms energy: -121.487812 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -753.163821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.163821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.163821 (E_RNA) where: Base-Base interactions energy: -520.892 where: short stacking energy: -229.252 Base-Backbone interact. energy: -0.667 local terms energy: -231.605296 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -66.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -712.783141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.783141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.783141 (E_RNA) where: Base-Base interactions energy: -486.497 where: short stacking energy: -204.622 Base-Backbone interact. energy: -2.656 local terms energy: -223.629708 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -57.878 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -712.850477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.850477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.850477 (E_RNA) where: Base-Base interactions energy: -484.412 where: short stacking energy: -226.095 Base-Backbone interact. energy: -0.941 local terms energy: -227.498032 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -671.591582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.591582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.591582 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -203.974 Base-Backbone interact. energy: -0.279 local terms energy: -232.108792 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -601.455428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.455428 (E_RNA) where: Base-Base interactions energy: -397.688 where: short stacking energy: -189.679 Base-Backbone interact. energy: -0.526 local terms energy: -203.240922 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -629.951838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.951838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.951838 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.978 local terms energy: -194.640381 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -498.166623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.166623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.166623 (E_RNA) where: Base-Base interactions energy: -323.886 where: short stacking energy: -138.304 Base-Backbone interact. energy: 1.234 local terms energy: -175.515165 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -394.513868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.513868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.513868 (E_RNA) where: Base-Base interactions energy: -244.175 where: short stacking energy: -116.437 Base-Backbone interact. energy: -1.414 local terms energy: -148.924801 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -332.875842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.875842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.875842 (E_RNA) where: Base-Base interactions energy: -183.958 where: short stacking energy: -96.701 Base-Backbone interact. energy: 0.106 local terms energy: -149.023828 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -177.550857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.550857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.550857 (E_RNA) where: Base-Base interactions energy: -45.766 where: short stacking energy: -39.968 Base-Backbone interact. energy: 5.392 local terms energy: -137.177070 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: 13.872 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: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -750.185907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.185907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.185907 (E_RNA) where: Base-Base interactions energy: -511.501 where: short stacking energy: -217.874 Base-Backbone interact. energy: -1.206 local terms energy: -237.478999 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -64.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -738.695326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.695326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.695326 (E_RNA) where: Base-Base interactions energy: -507.656 where: short stacking energy: -233.953 Base-Backbone interact. energy: 5.329 local terms energy: -236.368400 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -712.644493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.644493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.644493 (E_RNA) where: Base-Base interactions energy: -494.743 where: short stacking energy: -201.878 Base-Backbone interact. energy: -0.298 local terms energy: -217.603475 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -59.590 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: 363 Temperature: 1.050000 Total energy: -667.759537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.759537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.759537 (E_RNA) where: Base-Base interactions energy: -447.351 where: short stacking energy: -224.142 Base-Backbone interact. energy: -0.441 local terms energy: -219.968042 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -580.323312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.323312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323312 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -182.515 Base-Backbone interact. energy: 0.767 local terms energy: -193.798914 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -614.822689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.822689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.822689 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -174.494 Base-Backbone interact. energy: -1.109 local terms energy: -183.845167 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -480.342685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.342685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.342685 (E_RNA) where: Base-Base interactions energy: -309.105 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.748 local terms energy: -170.489034 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -418.859324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.859324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.859324 (E_RNA) where: Base-Base interactions energy: -266.155 where: short stacking energy: -125.329 Base-Backbone interact. energy: 0.362 local terms energy: -153.066145 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -22.313 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: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -391.430060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.430060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.430060 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.681 local terms energy: -137.395909 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -26.470 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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -224.396185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.396185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.396185 (E_RNA) where: Base-Base interactions energy: -99.291 where: short stacking energy: -62.208 Base-Backbone interact. energy: 0.524 local terms energy: -125.629286 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: 3.155 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: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -757.509963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.509963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.509963 (E_RNA) where: Base-Base interactions energy: -515.884 where: short stacking energy: -220.244 Base-Backbone interact. energy: -1.162 local terms energy: -240.464760 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -68.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -728.027564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.027564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.027564 (E_RNA) where: Base-Base interactions energy: -495.563 where: short stacking energy: -225.596 Base-Backbone interact. energy: -1.115 local terms energy: -231.349190 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -66.983 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: 364 Temperature: 1.000000 Total energy: -656.200610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.200610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.200610 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -210.941 Base-Backbone interact. energy: 0.153 local terms energy: -222.992569 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -64.650 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: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -694.533637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.533637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.533637 (E_RNA) where: Base-Base interactions energy: -481.470 where: short stacking energy: -190.082 Base-Backbone interact. energy: -0.819 local terms energy: -212.244785 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -607.275273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.275273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.275273 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -181.857 Base-Backbone interact. energy: 1.099 local terms energy: -197.600320 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -524.643164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.643164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.643164 (E_RNA) where: Base-Base interactions energy: -352.559 where: short stacking energy: -141.735 Base-Backbone interact. energy: -0.400 local terms energy: -171.684187 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -421.165514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.165514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.165514 (E_RNA) where: Base-Base interactions energy: -258.458 where: short stacking energy: -127.322 Base-Backbone interact. energy: -0.246 local terms energy: -162.461537 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -24.397 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: 364 Temperature: 1.250000 Total energy: -489.660097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.660097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.660097 (E_RNA) where: Base-Base interactions energy: -301.670 where: short stacking energy: -131.461 Base-Backbone interact. energy: -0.438 local terms energy: -187.552695 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -375.915220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.915220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.915220 (E_RNA) where: Base-Base interactions energy: -220.787 where: short stacking energy: -107.524 Base-Backbone interact. energy: -0.935 local terms energy: -154.194049 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -22.642 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -211.910628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.910628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.910628 (E_RNA) where: Base-Base interactions energy: -89.112 where: short stacking energy: -64.870 Base-Backbone interact. energy: -0.573 local terms energy: -122.224696 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -24.125 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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -762.667190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.667190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.667190 (E_RNA) where: Base-Base interactions energy: -520.891 where: short stacking energy: -229.479 Base-Backbone interact. energy: -0.449 local terms energy: -241.326891 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -680.262706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.262706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.262706 (E_RNA) where: Base-Base interactions energy: -447.889 where: short stacking energy: -197.848 Base-Backbone interact. energy: -0.060 local terms energy: -232.313914 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -58.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -721.107930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.107930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.107930 (E_RNA) where: Base-Base interactions energy: -500.504 where: short stacking energy: -204.344 Base-Backbone interact. energy: -0.695 local terms energy: -219.908914 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -687.147636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.147636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.147636 (E_RNA) where: Base-Base interactions energy: -486.805 where: short stacking energy: -201.555 Base-Backbone interact. energy: -0.191 local terms energy: -200.152011 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -56.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -599.836294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.836294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.836294 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -186.882 Base-Backbone interact. energy: -0.775 local terms energy: -190.923873 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -540.286613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.286613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.286613 (E_RNA) where: Base-Base interactions energy: -356.188 where: short stacking energy: -174.293 Base-Backbone interact. energy: 0.827 local terms energy: -184.926513 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -427.596626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.596626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.596626 (E_RNA) where: Base-Base interactions energy: -265.619 where: short stacking energy: -141.402 Base-Backbone interact. energy: -0.460 local terms energy: -161.517862 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -29.799 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -485.232919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.232919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.232919 (E_RNA) where: Base-Base interactions energy: -303.943 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.106 local terms energy: -181.183771 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -326.991453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.991453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.991453 (E_RNA) where: Base-Base interactions energy: -179.643 where: short stacking energy: -99.950 Base-Backbone interact. energy: -1.768 local terms energy: -145.580399 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -195.941491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.941491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.941491 (E_RNA) where: Base-Base interactions energy: -85.704 where: short stacking energy: -50.953 Base-Backbone interact. energy: -0.454 local terms energy: -109.783605 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: 1.856 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -747.481044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.481044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.481044 (E_RNA) where: Base-Base interactions energy: -521.147 where: short stacking energy: -225.378 Base-Backbone interact. energy: -0.632 local terms energy: -225.702331 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -63.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -691.739816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.739816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.739816 (E_RNA) where: Base-Base interactions energy: -463.320 where: short stacking energy: -208.465 Base-Backbone interact. energy: -0.799 local terms energy: -227.621141 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -709.615191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.615191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.615191 (E_RNA) where: Base-Base interactions energy: -487.555 where: short stacking energy: -222.132 Base-Backbone interact. energy: -0.064 local terms energy: -221.996809 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -705.708812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.708812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.708812 (E_RNA) where: Base-Base interactions energy: -479.388 where: short stacking energy: -198.950 Base-Backbone interact. energy: -0.138 local terms energy: -226.182520 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -56.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -628.714687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.714687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.714687 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -188.705 Base-Backbone interact. energy: 0.652 local terms energy: -200.907819 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -55.498 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -544.956338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.956338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956338 (E_RNA) where: Base-Base interactions energy: -356.045 where: short stacking energy: -166.033 Base-Backbone interact. energy: -1.386 local terms energy: -187.525660 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -40.829 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: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -514.530168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.530168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.530168 (E_RNA) where: Base-Base interactions energy: -329.682 where: short stacking energy: -162.693 Base-Backbone interact. energy: -1.295 local terms energy: -183.552870 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -413.303728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.303728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.303728 (E_RNA) where: Base-Base interactions energy: -264.319 where: short stacking energy: -130.266 Base-Backbone interact. energy: 0.086 local terms energy: -149.070963 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -354.233047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.233047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.233047 (E_RNA) where: Base-Base interactions energy: -189.650 where: short stacking energy: -96.823 Base-Backbone interact. energy: -0.367 local terms energy: -164.216022 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -195.627484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.627484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.627484 (E_RNA) where: Base-Base interactions energy: -63.286 where: short stacking energy: -51.440 Base-Backbone interact. energy: 1.894 local terms energy: -134.235345 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: 6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -772.179281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.179281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.179281 (E_RNA) where: Base-Base interactions energy: -540.079 where: short stacking energy: -226.680 Base-Backbone interact. energy: -0.413 local terms energy: -231.687248 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -65.923 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: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -737.818027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.818027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.818027 (E_RNA) where: Base-Base interactions energy: -495.973 where: short stacking energy: -228.132 Base-Backbone interact. energy: -2.407 local terms energy: -239.437853 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -68.910 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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -686.558092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.558092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.558092 (E_RNA) where: Base-Base interactions energy: -468.636 where: short stacking energy: -218.680 Base-Backbone interact. energy: -1.130 local terms energy: -216.792393 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -715.846086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.846086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.846086 (E_RNA) where: Base-Base interactions energy: -500.382 where: short stacking energy: -219.489 Base-Backbone interact. energy: -1.146 local terms energy: -214.317844 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -64.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -615.611429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.611429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.611429 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -177.277 Base-Backbone interact. energy: 1.774 local terms energy: -199.598858 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -541.194417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.194417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.194417 (E_RNA) where: Base-Base interactions energy: -359.091 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.403 local terms energy: -181.700593 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -38.087 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: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -499.149297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.149297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.149297 (E_RNA) where: Base-Base interactions energy: -310.990 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.635 local terms energy: -187.524663 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -402.388033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.388033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.388033 (E_RNA) where: Base-Base interactions energy: -249.872 where: short stacking energy: -130.296 Base-Backbone interact. energy: 5.822 local terms energy: -158.337994 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -32.049 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: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -332.537828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.537828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.537828 (E_RNA) where: Base-Base interactions energy: -173.070 where: short stacking energy: -102.202 Base-Backbone interact. energy: -0.164 local terms energy: -159.304163 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -206.828405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.828405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.828405 (E_RNA) where: Base-Base interactions energy: -71.299 where: short stacking energy: -59.422 Base-Backbone interact. energy: -1.417 local terms energy: -134.112156 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: 4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -754.113794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.113794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.113794 (E_RNA) where: Base-Base interactions energy: -530.295 where: short stacking energy: -222.347 Base-Backbone interact. energy: -1.192 local terms energy: -222.626284 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -726.652004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.652004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.652004 (E_RNA) where: Base-Base interactions energy: -507.272 where: short stacking energy: -220.699 Base-Backbone interact. energy: -1.742 local terms energy: -217.638111 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -729.815798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.815798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.815798 (E_RNA) where: Base-Base interactions energy: -504.621 where: short stacking energy: -222.668 Base-Backbone interact. energy: -1.484 local terms energy: -223.711193 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -656.977764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.977764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.977764 (E_RNA) where: Base-Base interactions energy: -456.425 where: short stacking energy: -209.589 Base-Backbone interact. energy: -0.557 local terms energy: -199.995320 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -619.398092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.398092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.398092 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -201.593 Base-Backbone interact. energy: -1.554 local terms energy: -189.369019 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -54.521 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: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -545.233127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.233127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.233127 (E_RNA) where: Base-Base interactions energy: -358.852 where: short stacking energy: -171.035 Base-Backbone interact. energy: -1.203 local terms energy: -185.178525 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -505.107893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.107893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.107893 (E_RNA) where: Base-Base interactions energy: -329.859 where: short stacking energy: -162.818 Base-Backbone interact. energy: 0.042 local terms energy: -175.291056 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -406.778064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.778064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.778064 (E_RNA) where: Base-Base interactions energy: -242.443 where: short stacking energy: -127.108 Base-Backbone interact. energy: -0.430 local terms energy: -163.905087 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -345.596835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.596835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.596835 (E_RNA) where: Base-Base interactions energy: -207.768 where: short stacking energy: -109.044 Base-Backbone interact. energy: -0.196 local terms energy: -137.633150 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -219.711869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.711869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.711869 (E_RNA) where: Base-Base interactions energy: -97.892 where: short stacking energy: -62.923 Base-Backbone interact. energy: 2.085 local terms energy: -123.904758 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -737.518109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.518109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.518109 (E_RNA) where: Base-Base interactions energy: -511.620 where: short stacking energy: -215.509 Base-Backbone interact. energy: -0.559 local terms energy: -225.338797 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -55.837 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -730.509284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.509284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.509284 (E_RNA) where: Base-Base interactions energy: -506.785 where: short stacking energy: -229.988 Base-Backbone interact. energy: -2.138 local terms energy: -221.586734 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -57.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -711.020467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.020467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.020467 (E_RNA) where: Base-Base interactions energy: -476.670 where: short stacking energy: -213.192 Base-Backbone interact. energy: -0.197 local terms energy: -234.152993 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -64.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -632.147994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.147994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.147994 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -207.652 Base-Backbone interact. energy: 0.688 local terms energy: -218.749559 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -54.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -635.642812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.642812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.642812 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -192.239 Base-Backbone interact. energy: -1.046 local terms energy: -216.068287 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -56.748 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -538.657459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.657459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.657459 (E_RNA) where: Base-Base interactions energy: -348.541 where: short stacking energy: -163.512 Base-Backbone interact. energy: 2.973 local terms energy: -193.089983 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -34.681 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -501.693394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.693394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.693394 (E_RNA) where: Base-Base interactions energy: -307.887 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.010 local terms energy: -193.796317 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -372.680626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.680626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.680626 (E_RNA) where: Base-Base interactions energy: -209.048 where: short stacking energy: -117.887 Base-Backbone interact. energy: -0.324 local terms energy: -163.308263 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -20.836 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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -380.306028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.306028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.306028 (E_RNA) where: Base-Base interactions energy: -230.247 where: short stacking energy: -115.775 Base-Backbone interact. energy: 0.794 local terms energy: -150.853847 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -17.854 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: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -226.949277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.949277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.949277 (E_RNA) where: Base-Base interactions energy: -102.621 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.480 local terms energy: -123.848104 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -755.203466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.203466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.203466 (E_RNA) where: Base-Base interactions energy: -514.952 where: short stacking energy: -228.606 Base-Backbone interact. energy: -1.180 local terms energy: -239.070870 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -715.692927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.692927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.692927 (E_RNA) where: Base-Base interactions energy: -500.872 where: short stacking energy: -212.901 Base-Backbone interact. energy: 0.512 local terms energy: -215.332196 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -721.715855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.715855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.715855 (E_RNA) where: Base-Base interactions energy: -497.677 where: short stacking energy: -211.654 Base-Backbone interact. energy: -0.055 local terms energy: -223.984746 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -66.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -629.637316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.637316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.637316 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -193.448 Base-Backbone interact. energy: -3.647 local terms energy: -200.044427 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -633.488001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.488001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.488001 (E_RNA) where: Base-Base interactions energy: -413.568 where: short stacking energy: -206.655 Base-Backbone interact. energy: -0.432 local terms energy: -219.487838 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -549.325440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.325440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.325440 (E_RNA) where: Base-Base interactions energy: -355.571 where: short stacking energy: -179.686 Base-Backbone interact. energy: 0.408 local terms energy: -194.162785 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -508.975829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.975829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.975829 (E_RNA) where: Base-Base interactions energy: -342.938 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.983 local terms energy: -165.055521 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -37.215 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -356.541891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.541891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.541891 (E_RNA) where: Base-Base interactions energy: -204.406 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.232 local terms energy: -151.903537 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.476 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -406.282329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.282329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.282329 (E_RNA) where: Base-Base interactions energy: -256.989 where: short stacking energy: -130.009 Base-Backbone interact. energy: -1.389 local terms energy: -147.904482 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -197.424179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.424179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.424179 (E_RNA) where: Base-Base interactions energy: -71.869 where: short stacking energy: -57.005 Base-Backbone interact. energy: 1.294 local terms energy: -126.848441 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -755.043984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.043984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.043984 (E_RNA) where: Base-Base interactions energy: -520.340 where: short stacking energy: -225.971 Base-Backbone interact. energy: -0.975 local terms energy: -233.728429 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -727.395024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.395024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.395024 (E_RNA) where: Base-Base interactions energy: -490.249 where: short stacking energy: -218.191 Base-Backbone interact. energy: 2.022 local terms energy: -239.167536 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -712.354573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.354573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.354573 (E_RNA) where: Base-Base interactions energy: -500.664 where: short stacking energy: -213.273 Base-Backbone interact. energy: -1.459 local terms energy: -210.231314 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -642.299120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.299120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.299120 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -201.055 Base-Backbone interact. energy: 0.891 local terms energy: -206.277377 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -55.538 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -598.260315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260315 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -185.552 Base-Backbone interact. energy: -2.410 local terms energy: -190.848966 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.691 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -519.836172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.836172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.836172 (E_RNA) where: Base-Base interactions energy: -344.927 where: short stacking energy: -171.098 Base-Backbone interact. energy: 2.267 local terms energy: -177.176449 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.789 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -519.451739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.451739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.451739 (E_RNA) where: Base-Base interactions energy: -319.326 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.032 local terms energy: -200.094156 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -46.479 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -370.969756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.969756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.969756 (E_RNA) where: Base-Base interactions energy: -234.363 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.457 local terms energy: -136.149790 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -29.614 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: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -324.058463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.058463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.058463 (E_RNA) where: Base-Base interactions energy: -185.575 where: short stacking energy: -87.270 Base-Backbone interact. energy: 1.730 local terms energy: -140.213724 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -195.306563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.306563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.306563 (E_RNA) where: Base-Base interactions energy: -73.866 where: short stacking energy: -69.017 Base-Backbone interact. energy: 1.505 local terms energy: -122.945201 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -731.407254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.407254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.407254 (E_RNA) where: Base-Base interactions energy: -505.541 where: short stacking energy: -224.466 Base-Backbone interact. energy: -1.666 local terms energy: -224.200342 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -62.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -757.641514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.641514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.641514 (E_RNA) where: Base-Base interactions energy: -516.147 where: short stacking energy: -222.573 Base-Backbone interact. energy: -1.673 local terms energy: -239.821441 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -67.325 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -701.311572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.311572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.311572 (E_RNA) where: Base-Base interactions energy: -481.724 where: short stacking energy: -207.636 Base-Backbone interact. energy: -0.162 local terms energy: -219.425672 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -649.047379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.047379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.047379 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -194.371 Base-Backbone interact. energy: -0.839 local terms energy: -227.758552 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -585.684995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.684995 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -174.957 Base-Backbone interact. energy: -1.592 local terms energy: -188.618025 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -530.432680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.432680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.432680 (E_RNA) where: Base-Base interactions energy: -336.666 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.909 local terms energy: -192.857023 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -502.974718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.974718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.974718 (E_RNA) where: Base-Base interactions energy: -330.163 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.774 local terms energy: -172.037606 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -394.139121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.139121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.139121 (E_RNA) where: Base-Base interactions energy: -211.005 where: short stacking energy: -113.199 Base-Backbone interact. energy: 0.239 local terms energy: -183.373009 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -329.192233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.192233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.192233 (E_RNA) where: Base-Base interactions energy: -194.471 where: short stacking energy: -101.023 Base-Backbone interact. energy: -0.496 local terms energy: -134.225850 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.822 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -237.422927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.422927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.422927 (E_RNA) where: Base-Base interactions energy: -126.071 where: short stacking energy: -77.161 Base-Backbone interact. energy: 0.851 local terms energy: -112.203130 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: 6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -738.503998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.503998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.503998 (E_RNA) where: Base-Base interactions energy: -513.278 where: short stacking energy: -225.171 Base-Backbone interact. energy: -1.528 local terms energy: -223.697809 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -58.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -712.137833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.137833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.137833 (E_RNA) where: Base-Base interactions energy: -510.156 where: short stacking energy: -208.741 Base-Backbone interact. energy: -0.366 local terms energy: -201.615518 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -719.760124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.760124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.760124 (E_RNA) where: Base-Base interactions energy: -487.814 where: short stacking energy: -220.512 Base-Backbone interact. energy: -0.151 local terms energy: -231.795805 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -70.249 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -651.840510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.840510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.840510 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -213.422 Base-Backbone interact. energy: -0.067 local terms energy: -215.396024 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -65.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -612.898459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.898459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.898459 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -187.154 Base-Backbone interact. energy: 0.886 local terms energy: -200.399736 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -544.212041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.212041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.212041 (E_RNA) where: Base-Base interactions energy: -340.012 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.883 local terms energy: -203.316420 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -45.432 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: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -525.430776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.430776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.430776 (E_RNA) where: Base-Base interactions energy: -348.741 where: short stacking energy: -174.405 Base-Backbone interact. energy: -0.400 local terms energy: -176.289244 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -368.748477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.748477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.748477 (E_RNA) where: Base-Base interactions energy: -209.620 where: short stacking energy: -116.218 Base-Backbone interact. energy: -1.028 local terms energy: -158.099986 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -24.981 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: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -349.496146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.496146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.496146 (E_RNA) where: Base-Base interactions energy: -198.511 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.697 local terms energy: -150.287377 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -234.193456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.193456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.193456 (E_RNA) where: Base-Base interactions energy: -126.056 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.313 local terms energy: -107.824664 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: 5.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -734.899787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.899787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.899787 (E_RNA) where: Base-Base interactions energy: -502.336 where: short stacking energy: -222.298 Base-Backbone interact. energy: -3.028 local terms energy: -229.535958 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -716.181042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.181042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.181042 (E_RNA) where: Base-Base interactions energy: -505.272 where: short stacking energy: -205.779 Base-Backbone interact. energy: -0.166 local terms energy: -210.742533 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -716.369383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.369383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.369383 (E_RNA) where: Base-Base interactions energy: -482.101 where: short stacking energy: -219.025 Base-Backbone interact. energy: -0.523 local terms energy: -233.746147 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -625.449146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.449146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.449146 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -194.352 Base-Backbone interact. energy: -0.574 local terms energy: -214.100909 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -52.096 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: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -611.895960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.895960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.895960 (E_RNA) where: Base-Base interactions energy: -412.440 where: short stacking energy: -184.517 Base-Backbone interact. energy: -2.877 local terms energy: -196.578697 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -534.711128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.711128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.711128 (E_RNA) where: Base-Base interactions energy: -353.390 where: short stacking energy: -164.220 Base-Backbone interact. energy: -1.542 local terms energy: -179.778604 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -461.797725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.797725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.797725 (E_RNA) where: Base-Base interactions energy: -296.568 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.524 local terms energy: -164.705645 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -375.928524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.928524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.928524 (E_RNA) where: Base-Base interactions energy: -207.027 where: short stacking energy: -112.742 Base-Backbone interact. energy: -0.601 local terms energy: -168.300082 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -350.345358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.345358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.345358 (E_RNA) where: Base-Base interactions energy: -193.586 where: short stacking energy: -110.500 Base-Backbone interact. energy: -1.936 local terms energy: -154.823710 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -237.759482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.759482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.759482 (E_RNA) where: Base-Base interactions energy: -124.635 where: short stacking energy: -86.500 Base-Backbone interact. energy: 1.415 local terms energy: -114.538726 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -729.819710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.819710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.819710 (E_RNA) where: Base-Base interactions energy: -500.457 where: short stacking energy: -220.989 Base-Backbone interact. energy: -1.991 local terms energy: -227.370981 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -718.728139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.728139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.728139 (E_RNA) where: Base-Base interactions energy: -497.751 where: short stacking energy: -215.960 Base-Backbone interact. energy: -0.357 local terms energy: -220.619436 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -705.322658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.322658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.322658 (E_RNA) where: Base-Base interactions energy: -466.163 where: short stacking energy: -213.215 Base-Backbone interact. energy: -0.647 local terms energy: -238.512597 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -606.075766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.075766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075766 (E_RNA) where: Base-Base interactions energy: -405.845 where: short stacking energy: -176.745 Base-Backbone interact. energy: -1.485 local terms energy: -198.745314 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -624.379749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.379749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.379749 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -178.981 Base-Backbone interact. energy: -0.120 local terms energy: -212.484566 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -564.395970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.395970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.395970 (E_RNA) where: Base-Base interactions energy: -355.848 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.653 local terms energy: -207.895582 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -51.980 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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -476.966498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.966498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.966498 (E_RNA) where: Base-Base interactions energy: -294.776 where: short stacking energy: -142.322 Base-Backbone interact. energy: -3.346 local terms energy: -178.844774 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -368.148110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.148110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.148110 (E_RNA) where: Base-Base interactions energy: -206.671 where: short stacking energy: -108.425 Base-Backbone interact. energy: -1.801 local terms energy: -159.675214 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -23.389 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -391.646863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.646863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.646863 (E_RNA) where: Base-Base interactions energy: -239.691 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.213 local terms energy: -151.742517 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -185.187180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.187180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.187180 (E_RNA) where: Base-Base interactions energy: -71.027 where: short stacking energy: -48.491 Base-Backbone interact. energy: -1.242 local terms energy: -112.918242 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: 12.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -742.086268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.086268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.086268 (E_RNA) where: Base-Base interactions energy: -507.667 where: short stacking energy: -211.854 Base-Backbone interact. energy: 1.781 local terms energy: -236.200292 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -65.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -711.210292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.210292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.210292 (E_RNA) where: Base-Base interactions energy: -490.134 where: short stacking energy: -213.675 Base-Backbone interact. energy: -0.014 local terms energy: -221.062398 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -58.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -704.162388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.162388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.162388 (E_RNA) where: Base-Base interactions energy: -473.835 where: short stacking energy: -210.486 Base-Backbone interact. energy: -1.381 local terms energy: -228.946521 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -636.754618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.754618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.754618 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -179.938 Base-Backbone interact. energy: -0.456 local terms energy: -203.544586 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -582.570975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.570975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570975 (E_RNA) where: Base-Base interactions energy: -373.082 where: short stacking energy: -180.564 Base-Backbone interact. energy: -0.709 local terms energy: -208.780330 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -56.416 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: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -588.101089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.101089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101089 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -181.460 Base-Backbone interact. energy: -0.761 local terms energy: -184.322929 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -496.807442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.807442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807442 (E_RNA) where: Base-Base interactions energy: -319.485 where: short stacking energy: -154.099 Base-Backbone interact. energy: 0.162 local terms energy: -177.484179 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -368.524115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.524115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.524115 (E_RNA) where: Base-Base interactions energy: -218.877 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.321 local terms energy: -149.325993 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -15.980 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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -407.653701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.653701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.653701 (E_RNA) where: Base-Base interactions energy: -244.519 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.775 local terms energy: -162.359674 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -206.534261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.534261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.534261 (E_RNA) where: Base-Base interactions energy: -89.537 where: short stacking energy: -71.963 Base-Backbone interact. energy: -0.678 local terms energy: -116.319057 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -2.678 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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -757.654001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.654001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.654001 (E_RNA) where: Base-Base interactions energy: -511.699 where: short stacking energy: -233.583 Base-Backbone interact. energy: -0.868 local terms energy: -245.087041 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -68.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -721.732195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.732195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.732195 (E_RNA) where: Base-Base interactions energy: -496.000 where: short stacking energy: -217.158 Base-Backbone interact. energy: -2.399 local terms energy: -223.333819 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -691.632535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.632535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.632535 (E_RNA) where: Base-Base interactions energy: -475.059 where: short stacking energy: -215.812 Base-Backbone interact. energy: -2.728 local terms energy: -213.845499 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -62.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -629.464482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.464482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.464482 (E_RNA) where: Base-Base interactions energy: -418.841 where: short stacking energy: -184.711 Base-Backbone interact. energy: -0.111 local terms energy: -210.512521 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -47.746 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -572.276308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276308 (E_RNA) where: Base-Base interactions energy: -365.208 where: short stacking energy: -182.583 Base-Backbone interact. energy: -1.008 local terms energy: -206.059883 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -599.402120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.402120 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -182.222 Base-Backbone interact. energy: 4.354 local terms energy: -203.636895 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -493.211211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.211211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.211211 (E_RNA) where: Base-Base interactions energy: -316.908 where: short stacking energy: -139.001 Base-Backbone interact. energy: -0.935 local terms energy: -175.367535 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -33.224 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -403.789048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.789048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.789048 (E_RNA) where: Base-Base interactions energy: -245.697 where: short stacking energy: -127.498 Base-Backbone interact. energy: -0.176 local terms energy: -157.916649 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -32.607 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: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -336.277234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.277234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.277234 (E_RNA) where: Base-Base interactions energy: -193.116 where: short stacking energy: -103.838 Base-Backbone interact. energy: -0.339 local terms energy: -142.821713 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -10.034 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: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -207.518142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.518142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.518142 (E_RNA) where: Base-Base interactions energy: -68.973 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.653 local terms energy: -137.891976 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -769.535177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.535177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.535177 (E_RNA) where: Base-Base interactions energy: -526.614 where: short stacking energy: -226.151 Base-Backbone interact. energy: -1.588 local terms energy: -241.332947 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -70.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -716.672486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.672486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.672486 (E_RNA) where: Base-Base interactions energy: -484.208 where: short stacking energy: -216.928 Base-Backbone interact. energy: -2.284 local terms energy: -230.180460 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -57.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -727.161805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.161805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.161805 (E_RNA) where: Base-Base interactions energy: -496.557 where: short stacking energy: -226.408 Base-Backbone interact. energy: -0.752 local terms energy: -229.852417 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -72.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -612.096832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.096832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.096832 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -165.702 Base-Backbone interact. energy: 0.031 local terms energy: -197.494995 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -615.177633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.177633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.177633 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -200.940 Base-Backbone interact. energy: 0.684 local terms energy: -205.423828 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -529.067384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.067384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.067384 (E_RNA) where: Base-Base interactions energy: -352.453 where: short stacking energy: -153.472 Base-Backbone interact. energy: 0.981 local terms energy: -177.594937 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -25.275 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -527.444910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.444910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.444910 (E_RNA) where: Base-Base interactions energy: -340.228 where: short stacking energy: -149.934 Base-Backbone interact. energy: 1.854 local terms energy: -189.070508 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -42.733 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -412.409462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.409462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.409462 (E_RNA) where: Base-Base interactions energy: -250.550 where: short stacking energy: -133.011 Base-Backbone interact. energy: -0.543 local terms energy: -161.316235 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -347.263910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.263910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.263910 (E_RNA) where: Base-Base interactions energy: -194.725 where: short stacking energy: -102.367 Base-Backbone interact. energy: -1.476 local terms energy: -151.062692 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -30.061 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: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -187.123136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.123136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.123136 (E_RNA) where: Base-Base interactions energy: -62.766 where: short stacking energy: -54.749 Base-Backbone interact. energy: 0.199 local terms energy: -124.556765 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: 1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -755.522892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.522892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.522892 (E_RNA) where: Base-Base interactions energy: -522.478 where: short stacking energy: -215.176 Base-Backbone interact. energy: -0.335 local terms energy: -232.710299 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -64.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -728.251311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.251311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.251311 (E_RNA) where: Base-Base interactions energy: -507.809 where: short stacking energy: -221.708 Base-Backbone interact. energy: 5.139 local terms energy: -225.581381 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -62.623 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -705.812325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.812325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.812325 (E_RNA) where: Base-Base interactions energy: -480.214 where: short stacking energy: -210.286 Base-Backbone interact. energy: -0.421 local terms energy: -225.176928 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -616.301228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.301228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.301228 (E_RNA) where: Base-Base interactions energy: -413.393 where: short stacking energy: -194.285 Base-Backbone interact. energy: -1.136 local terms energy: -201.771812 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -596.049192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.049192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049192 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -182.075 Base-Backbone interact. energy: -0.404 local terms energy: -191.180964 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -519.359686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.359686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.359686 (E_RNA) where: Base-Base interactions energy: -335.245 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.583 local terms energy: -183.532113 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -41.257 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: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -486.786001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.786001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.786001 (E_RNA) where: Base-Base interactions energy: -313.245 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.604 local terms energy: -172.937264 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -415.879876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.879876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.879876 (E_RNA) where: Base-Base interactions energy: -256.055 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.346 local terms energy: -159.479392 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -351.075533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.075533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.075533 (E_RNA) where: Base-Base interactions energy: -197.331 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.566 local terms energy: -153.178215 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -28.519 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: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -182.899984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.899984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.899984 (E_RNA) where: Base-Base interactions energy: -68.143 where: short stacking energy: -56.429 Base-Backbone interact. energy: -1.150 local terms energy: -113.606472 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: 4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -766.441031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.441031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.441031 (E_RNA) where: Base-Base interactions energy: -532.064 where: short stacking energy: -229.968 Base-Backbone interact. energy: -1.181 local terms energy: -233.195896 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -68.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -740.162837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.162837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.162837 (E_RNA) where: Base-Base interactions energy: -507.451 where: short stacking energy: -217.829 Base-Backbone interact. energy: -0.565 local terms energy: -232.146908 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -689.908906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.908906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.908906 (E_RNA) where: Base-Base interactions energy: -465.330 where: short stacking energy: -213.817 Base-Backbone interact. energy: 1.034 local terms energy: -225.613127 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -660.327954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.327954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.327954 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -208.465 Base-Backbone interact. energy: -1.009 local terms energy: -219.531626 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -64.439 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -580.031146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.031146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.031146 (E_RNA) where: Base-Base interactions energy: -383.266 where: short stacking energy: -176.937 Base-Backbone interact. energy: -0.114 local terms energy: -196.650522 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -43.931 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -485.284078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.284078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.284078 (E_RNA) where: Base-Base interactions energy: -313.782 where: short stacking energy: -154.088 Base-Backbone interact. energy: 1.506 local terms energy: -173.008021 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -437.289812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.289812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.289812 (E_RNA) where: Base-Base interactions energy: -264.152 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.336 local terms energy: -172.801764 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -532.264895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.264895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.264895 (E_RNA) where: Base-Base interactions energy: -345.036 where: short stacking energy: -152.363 Base-Backbone interact. energy: -1.040 local terms energy: -186.188847 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -336.969098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.969098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.969098 (E_RNA) where: Base-Base interactions energy: -195.846 where: short stacking energy: -98.853 Base-Backbone interact. energy: -1.871 local terms energy: -139.252737 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -11.727 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: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -211.092317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.092317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.092317 (E_RNA) where: Base-Base interactions energy: -91.400 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.600 local terms energy: -119.092645 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: 5.342 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -775.151520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.151520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.151520 (E_RNA) where: Base-Base interactions energy: -541.487 where: short stacking energy: -239.306 Base-Backbone interact. energy: -2.582 local terms energy: -231.083116 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -68.112 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -737.008585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.008585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.008585 (E_RNA) where: Base-Base interactions energy: -507.662 where: short stacking energy: -222.231 Base-Backbone interact. energy: -0.429 local terms energy: -228.917674 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -62.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -692.891973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.891973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.891973 (E_RNA) where: Base-Base interactions energy: -479.435 where: short stacking energy: -214.677 Base-Backbone interact. energy: 0.897 local terms energy: -214.354383 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -652.421296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.421296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.421296 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -210.691 Base-Backbone interact. energy: -1.798 local terms energy: -217.780953 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -58.701 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -568.400133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.400133 (E_RNA) where: Base-Base interactions energy: -377.416 where: short stacking energy: -167.143 Base-Backbone interact. energy: -1.938 local terms energy: -189.046448 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -477.317638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.317638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.317638 (E_RNA) where: Base-Base interactions energy: -300.489 where: short stacking energy: -141.540 Base-Backbone interact. energy: -1.588 local terms energy: -175.240699 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -460.100750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.100750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.100750 (E_RNA) where: Base-Base interactions energy: -283.313 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.743 local terms energy: -176.044242 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -34.071 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -509.535467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.535467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.535467 (E_RNA) where: Base-Base interactions energy: -324.243 where: short stacking energy: -138.861 Base-Backbone interact. energy: -2.472 local terms energy: -182.821091 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -35.168 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: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -356.582617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.582617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.582617 (E_RNA) where: Base-Base interactions energy: -185.500 where: short stacking energy: -115.577 Base-Backbone interact. energy: -1.328 local terms energy: -169.754008 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -204.994708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.994708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.994708 (E_RNA) where: Base-Base interactions energy: -63.356 where: short stacking energy: -42.433 Base-Backbone interact. energy: -1.045 local terms energy: -140.593928 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -24.883 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: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -724.123578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.123578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.123578 (E_RNA) where: Base-Base interactions energy: -501.704 where: short stacking energy: -215.966 Base-Backbone interact. energy: -1.353 local terms energy: -221.065944 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -54.529 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -751.883266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.883266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.883266 (E_RNA) where: Base-Base interactions energy: -516.885 where: short stacking energy: -226.506 Base-Backbone interact. energy: -1.456 local terms energy: -233.541866 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -61.194 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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -717.735959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.735959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.735959 (E_RNA) where: Base-Base interactions energy: -494.200 where: short stacking energy: -214.322 Base-Backbone interact. energy: 0.092 local terms energy: -223.628663 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -58.769 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: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -656.560686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.560686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.560686 (E_RNA) where: Base-Base interactions energy: -449.529 where: short stacking energy: -214.170 Base-Backbone interact. energy: -0.590 local terms energy: -206.441599 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -60.081 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -573.935455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.935455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.935455 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -176.818 Base-Backbone interact. energy: -0.462 local terms energy: -200.034334 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -511.830894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.830894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.830894 (E_RNA) where: Base-Base interactions energy: -348.846 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.311 local terms energy: -162.674225 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -33.911 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: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -479.382187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.382187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.382187 (E_RNA) where: Base-Base interactions energy: -300.940 where: short stacking energy: -149.969 Base-Backbone interact. energy: -1.231 local terms energy: -177.211167 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -417.612869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.612869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.612869 (E_RNA) where: Base-Base interactions energy: -278.038 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.615 local terms energy: -138.959685 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -355.095136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.095136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.095136 (E_RNA) where: Base-Base interactions energy: -191.534 where: short stacking energy: -112.230 Base-Backbone interact. energy: 1.181 local terms energy: -164.742297 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -29.179 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -199.577468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.577468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.577468 (E_RNA) where: Base-Base interactions energy: -71.399 where: short stacking energy: -57.537 Base-Backbone interact. energy: -0.367 local terms energy: -127.811643 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: 1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -760.199513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.199513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.199513 (E_RNA) where: Base-Base interactions energy: -532.344 where: short stacking energy: -235.950 Base-Backbone interact. energy: -1.898 local terms energy: -225.957697 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -750.244221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.244221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.244221 (E_RNA) where: Base-Base interactions energy: -532.238 where: short stacking energy: -210.883 Base-Backbone interact. energy: 3.509 local terms energy: -221.515108 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -60.058 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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -690.696310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.696310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.696310 (E_RNA) where: Base-Base interactions energy: -474.647 where: short stacking energy: -215.865 Base-Backbone interact. energy: -0.185 local terms energy: -215.863651 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -54.978 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: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -649.599395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.599395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.599395 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -196.904 Base-Backbone interact. energy: -1.195 local terms energy: -205.467770 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -56.407 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -596.331265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.331265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.331265 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -188.243 Base-Backbone interact. energy: -2.735 local terms energy: -194.016710 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -512.001805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.001805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.001805 (E_RNA) where: Base-Base interactions energy: -317.241 where: short stacking energy: -157.197 Base-Backbone interact. energy: -1.407 local terms energy: -193.353760 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -525.565478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.565478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.565478 (E_RNA) where: Base-Base interactions energy: -343.252 where: short stacking energy: -158.880 Base-Backbone interact. energy: -2.479 local terms energy: -179.834164 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -36.833 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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -431.933668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.933668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.933668 (E_RNA) where: Base-Base interactions energy: -286.951 where: short stacking energy: -128.534 Base-Backbone interact. energy: -1.458 local terms energy: -143.524332 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -339.764168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.764168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.764168 (E_RNA) where: Base-Base interactions energy: -203.410 where: short stacking energy: -104.898 Base-Backbone interact. energy: -0.262 local terms energy: -136.092694 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -5.933 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: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -214.464244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.464244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.464244 (E_RNA) where: Base-Base interactions energy: -85.271 where: short stacking energy: -58.455 Base-Backbone interact. energy: -0.673 local terms energy: -128.520319 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: 13.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -745.841206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.841206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.841206 (E_RNA) where: Base-Base interactions energy: -518.938 where: short stacking energy: -226.194 Base-Backbone interact. energy: -0.181 local terms energy: -226.721651 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -67.464 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: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -744.978579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.978579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.978579 (E_RNA) where: Base-Base interactions energy: -519.661 where: short stacking energy: -214.502 Base-Backbone interact. energy: -0.242 local terms energy: -225.075689 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -693.900176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.900176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.900176 (E_RNA) where: Base-Base interactions energy: -469.505 where: short stacking energy: -215.923 Base-Backbone interact. energy: -0.634 local terms energy: -223.761569 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -652.554844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.554844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.554844 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -207.119 Base-Backbone interact. energy: -0.187 local terms energy: -219.907641 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -60.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -584.060178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060178 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -189.791 Base-Backbone interact. energy: -0.377 local terms energy: -190.004620 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -556.972885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.972885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.972885 (E_RNA) where: Base-Base interactions energy: -363.019 where: short stacking energy: -176.758 Base-Backbone interact. energy: 0.308 local terms energy: -194.261453 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -547.532196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.532196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.532196 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -185.299 Base-Backbone interact. energy: -0.033 local terms energy: -186.494308 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -50.971 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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -487.474608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.474608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.474608 (E_RNA) where: Base-Base interactions energy: -318.048 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.995 local terms energy: -168.432100 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -376.286151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.286151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.286151 (E_RNA) where: Base-Base interactions energy: -204.220 where: short stacking energy: -123.233 Base-Backbone interact. energy: 0.060 local terms energy: -172.125933 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -202.487862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.487862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.487862 (E_RNA) where: Base-Base interactions energy: -75.067 where: short stacking energy: -60.446 Base-Backbone interact. energy: 2.997 local terms energy: -130.418437 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: 0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -757.969170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.969170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.969170 (E_RNA) where: Base-Base interactions energy: -526.980 where: short stacking energy: -224.352 Base-Backbone interact. energy: 0.141 local terms energy: -231.130380 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -70.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -718.325358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.325358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.325358 (E_RNA) where: Base-Base interactions energy: -502.542 where: short stacking energy: -209.804 Base-Backbone interact. energy: 3.751 local terms energy: -219.534347 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -57.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -711.725664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.725664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.725664 (E_RNA) where: Base-Base interactions energy: -492.745 where: short stacking energy: -217.028 Base-Backbone interact. energy: -0.695 local terms energy: -218.285260 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -64.169 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -655.405641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.405641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.405641 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -213.891 Base-Backbone interact. energy: -0.465 local terms energy: -224.051113 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -553.262788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.262788 (E_RNA) where: Base-Base interactions energy: -380.330 where: short stacking energy: -172.658 Base-Backbone interact. energy: 0.782 local terms energy: -173.715033 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -40.962 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -530.883297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.883297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.883297 (E_RNA) where: Base-Base interactions energy: -336.749 where: short stacking energy: -161.976 Base-Backbone interact. energy: -1.111 local terms energy: -193.022991 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -477.285000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.285000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.285000 (E_RNA) where: Base-Base interactions energy: -302.173 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.729 local terms energy: -174.383427 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -27.633 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -417.427982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.427982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.427982 (E_RNA) where: Base-Base interactions energy: -258.080 where: short stacking energy: -110.049 Base-Backbone interact. energy: 2.522 local terms energy: -161.869889 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -25.796 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -337.453461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.453461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.453461 (E_RNA) where: Base-Base interactions energy: -193.948 where: short stacking energy: -104.837 Base-Backbone interact. energy: -1.063 local terms energy: -142.442695 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -16.286 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: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -182.867992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.867992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.867992 (E_RNA) where: Base-Base interactions energy: -64.318 where: short stacking energy: -47.728 Base-Backbone interact. energy: 2.688 local terms energy: -121.237817 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -743.617094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.617094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.617094 (E_RNA) where: Base-Base interactions energy: -517.955 where: short stacking energy: -222.809 Base-Backbone interact. energy: -1.307 local terms energy: -224.354808 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -745.853323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.853323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.853323 (E_RNA) where: Base-Base interactions energy: -512.732 where: short stacking energy: -231.724 Base-Backbone interact. energy: -0.671 local terms energy: -232.449989 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -675.427588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.427588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.427588 (E_RNA) where: Base-Base interactions energy: -456.281 where: short stacking energy: -223.109 Base-Backbone interact. energy: 0.570 local terms energy: -219.716121 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -67.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -688.356389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.356389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.356389 (E_RNA) where: Base-Base interactions energy: -470.531 where: short stacking energy: -222.382 Base-Backbone interact. energy: -1.578 local terms energy: -216.247483 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -61.121 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: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -573.247034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.247034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.247034 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -174.862 Base-Backbone interact. energy: -0.528 local terms energy: -203.637758 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -48.492 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: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -501.338920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.338920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338920 (E_RNA) where: Base-Base interactions energy: -322.239 where: short stacking energy: -153.209 Base-Backbone interact. energy: 0.551 local terms energy: -179.650147 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -501.619021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.619021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.619021 (E_RNA) where: Base-Base interactions energy: -310.792 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.521 local terms energy: -190.306507 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -392.743917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.743917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.743917 (E_RNA) where: Base-Base interactions energy: -239.574 where: short stacking energy: -115.199 Base-Backbone interact. energy: 3.293 local terms energy: -156.462908 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -16.127 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -344.222549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.222549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.222549 (E_RNA) where: Base-Base interactions energy: -197.966 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.147 local terms energy: -146.109959 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -211.004131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.004131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.004131 (E_RNA) where: Base-Base interactions energy: -86.998 where: short stacking energy: -63.173 Base-Backbone interact. energy: 0.793 local terms energy: -124.799462 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: 0.861 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -742.030889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.030889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.030889 (E_RNA) where: Base-Base interactions energy: -495.709 where: short stacking energy: -216.836 Base-Backbone interact. energy: -1.638 local terms energy: -244.683990 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -65.908 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: 387 Temperature: 0.950000 Total energy: -698.466906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.466906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.466906 (E_RNA) where: Base-Base interactions energy: -452.308 where: short stacking energy: -220.553 Base-Backbone interact. energy: -1.008 local terms energy: -245.151285 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -721.753168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.753168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.753168 (E_RNA) where: Base-Base interactions energy: -503.834 where: short stacking energy: -216.697 Base-Backbone interact. energy: -1.752 local terms energy: -216.168055 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -707.073965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.073965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.073965 (E_RNA) where: Base-Base interactions energy: -483.897 where: short stacking energy: -220.780 Base-Backbone interact. energy: -1.130 local terms energy: -222.047067 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -67.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -578.505922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505922 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -181.480 Base-Backbone interact. energy: -1.495 local terms energy: -185.890660 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -523.045171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.045171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.045171 (E_RNA) where: Base-Base interactions energy: -328.314 where: short stacking energy: -173.066 Base-Backbone interact. energy: -2.517 local terms energy: -192.213602 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -512.782019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.782019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.782019 (E_RNA) where: Base-Base interactions energy: -349.508 where: short stacking energy: -168.421 Base-Backbone interact. energy: -1.175 local terms energy: -162.099242 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -417.036158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.036158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.036158 (E_RNA) where: Base-Base interactions energy: -247.581 where: short stacking energy: -116.198 Base-Backbone interact. energy: 2.594 local terms energy: -172.049356 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -337.403655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.403655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.403655 (E_RNA) where: Base-Base interactions energy: -167.148 where: short stacking energy: -89.289 Base-Backbone interact. energy: -1.017 local terms energy: -169.239361 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -202.027345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.027345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.027345 (E_RNA) where: Base-Base interactions energy: -75.546 where: short stacking energy: -58.764 Base-Backbone interact. energy: -0.962 local terms energy: -125.518847 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: 5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -765.900285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.900285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.900285 (E_RNA) where: Base-Base interactions energy: -538.246 where: short stacking energy: -228.881 Base-Backbone interact. energy: -1.041 local terms energy: -226.613798 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -62.673 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -686.199073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.199073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.199073 (E_RNA) where: Base-Base interactions energy: -457.063 where: short stacking energy: -219.567 Base-Backbone interact. energy: -0.453 local terms energy: -228.683494 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -66.924 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: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -704.882475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.882475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.882475 (E_RNA) where: Base-Base interactions energy: -477.351 where: short stacking energy: -217.006 Base-Backbone interact. energy: -1.404 local terms energy: -226.127379 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -67.650 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: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -724.426386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.426386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.426386 (E_RNA) where: Base-Base interactions energy: -517.007 where: short stacking energy: -204.799 Base-Backbone interact. energy: -0.593 local terms energy: -206.826053 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -566.838581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.838581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838581 (E_RNA) where: Base-Base interactions energy: -383.788 where: short stacking energy: -179.351 Base-Backbone interact. energy: -0.617 local terms energy: -182.433973 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -524.717219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.717219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.717219 (E_RNA) where: Base-Base interactions energy: -349.446 where: short stacking energy: -159.191 Base-Backbone interact. energy: -1.211 local terms energy: -174.059787 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -42.237 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: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -430.513567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.513567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.513567 (E_RNA) where: Base-Base interactions energy: -266.893 where: short stacking energy: -132.647 Base-Backbone interact. energy: -1.328 local terms energy: -162.292249 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -29.434 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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -482.754064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.754064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.754064 (E_RNA) where: Base-Base interactions energy: -312.145 where: short stacking energy: -136.883 Base-Backbone interact. energy: -2.324 local terms energy: -168.285594 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -22.076 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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -337.850040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.850040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.850040 (E_RNA) where: Base-Base interactions energy: -186.879 where: short stacking energy: -101.417 Base-Backbone interact. energy: 1.362 local terms energy: -152.333637 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -14.384 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: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -199.643681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.643681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.643681 (E_RNA) where: Base-Base interactions energy: -63.807 where: short stacking energy: -58.140 Base-Backbone interact. energy: 0.896 local terms energy: -136.733112 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: 3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -756.847943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.847943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.847943 (E_RNA) where: Base-Base interactions energy: -511.496 where: short stacking energy: -206.261 Base-Backbone interact. energy: -2.790 local terms energy: -242.562101 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -60.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -724.970255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.970255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.970255 (E_RNA) where: Base-Base interactions energy: -494.963 where: short stacking energy: -210.170 Base-Backbone interact. energy: -0.298 local terms energy: -229.709104 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -61.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -677.329327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.329327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.329327 (E_RNA) where: Base-Base interactions energy: -449.706 where: short stacking energy: -209.086 Base-Backbone interact. energy: -2.288 local terms energy: -225.335631 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -60.546 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: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -723.614926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.614926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.614926 (E_RNA) where: Base-Base interactions energy: -506.377 where: short stacking energy: -206.013 Base-Backbone interact. energy: -1.047 local terms energy: -216.191649 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -60.826 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: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -610.193125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.193125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.193125 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -172.607 Base-Backbone interact. energy: 3.331 local terms energy: -185.925823 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -522.921311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.921311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.921311 (E_RNA) where: Base-Base interactions energy: -338.814 where: short stacking energy: -165.106 Base-Backbone interact. energy: -1.220 local terms energy: -182.887232 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -420.130667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.130667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.130667 (E_RNA) where: Base-Base interactions energy: -251.704 where: short stacking energy: -111.724 Base-Backbone interact. energy: 0.216 local terms energy: -168.642798 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -484.009440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.009440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.009440 (E_RNA) where: Base-Base interactions energy: -309.945 where: short stacking energy: -134.980 Base-Backbone interact. energy: 1.462 local terms energy: -175.525969 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -354.902393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.902393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.902393 (E_RNA) where: Base-Base interactions energy: -210.456 where: short stacking energy: -125.186 Base-Backbone interact. energy: 2.495 local terms energy: -146.941734 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -209.111856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.111856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.111856 (E_RNA) where: Base-Base interactions energy: -65.623 where: short stacking energy: -61.722 Base-Backbone interact. energy: 0.346 local terms energy: -143.835244 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: 2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -740.923235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.923235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.923235 (E_RNA) where: Base-Base interactions energy: -501.892 where: short stacking energy: -214.300 Base-Backbone interact. energy: -1.374 local terms energy: -237.656686 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -710.388008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.388008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.388008 (E_RNA) where: Base-Base interactions energy: -494.992 where: short stacking energy: -214.410 Base-Backbone interact. energy: -0.362 local terms energy: -215.033928 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -60.666 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -696.073089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.073089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.073089 (E_RNA) where: Base-Base interactions energy: -484.109 where: short stacking energy: -198.998 Base-Backbone interact. energy: -1.386 local terms energy: -210.578437 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -52.383 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -651.956391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.956391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.956391 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -212.505 Base-Backbone interact. energy: -0.428 local terms energy: -215.041843 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -64.428 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: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -630.207146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.207146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.207146 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -195.187 Base-Backbone interact. energy: -1.957 local terms energy: -211.977423 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -59.308 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -524.882550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.882550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.882550 (E_RNA) where: Base-Base interactions energy: -342.807 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.913 local terms energy: -181.162674 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -515.124141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.124141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.124141 (E_RNA) where: Base-Base interactions energy: -323.548 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.396 local terms energy: -191.179529 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -419.906251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.906251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.906251 (E_RNA) where: Base-Base interactions energy: -258.529 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.453 local terms energy: -160.925142 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.558 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -341.085714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.085714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.085714 (E_RNA) where: Base-Base interactions energy: -184.110 where: short stacking energy: -107.746 Base-Backbone interact. energy: -0.612 local terms energy: -156.363977 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -193.007281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.007281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.007281 (E_RNA) where: Base-Base interactions energy: -65.660 where: short stacking energy: -64.760 Base-Backbone interact. energy: 0.916 local terms energy: -128.263541 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: 5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -749.468777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.468777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.468777 (E_RNA) where: Base-Base interactions energy: -511.498 where: short stacking energy: -225.490 Base-Backbone interact. energy: -0.681 local terms energy: -237.290012 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -66.858 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -712.928414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.928414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.928414 (E_RNA) where: Base-Base interactions energy: -490.929 where: short stacking energy: -211.006 Base-Backbone interact. energy: -0.916 local terms energy: -221.083865 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -711.935757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.935757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.935757 (E_RNA) where: Base-Base interactions energy: -477.950 where: short stacking energy: -210.171 Base-Backbone interact. energy: -2.313 local terms energy: -231.673028 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -68.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -606.282825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.282825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.282825 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -176.112 Base-Backbone interact. energy: -0.045 local terms energy: -192.158080 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -39.911 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: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -638.437797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.437797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.437797 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -203.311 Base-Backbone interact. energy: 0.055 local terms energy: -214.014957 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -497.123169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.123169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.123169 (E_RNA) where: Base-Base interactions energy: -332.515 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.702 local terms energy: -163.906181 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -515.315875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.315875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.315875 (E_RNA) where: Base-Base interactions energy: -326.131 where: short stacking energy: -161.551 Base-Backbone interact. energy: 0.315 local terms energy: -189.499835 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -372.686322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.686322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.686322 (E_RNA) where: Base-Base interactions energy: -227.009 where: short stacking energy: -102.680 Base-Backbone interact. energy: 0.776 local terms energy: -146.453489 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -12.600 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: 391 Temperature: 1.300000 Total energy: -367.507110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.507110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.507110 (E_RNA) where: Base-Base interactions energy: -208.660 where: short stacking energy: -125.182 Base-Backbone interact. energy: -0.577 local terms energy: -158.270180 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -31.490 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: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -194.228243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.228243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.228243 (E_RNA) where: Base-Base interactions energy: -71.525 where: short stacking energy: -56.247 Base-Backbone interact. energy: -1.732 local terms energy: -120.970661 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -752.669498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.669498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.669498 (E_RNA) where: Base-Base interactions energy: -524.324 where: short stacking energy: -240.224 Base-Backbone interact. energy: -1.545 local terms energy: -226.799985 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -64.285 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: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -741.617563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.617563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.617563 (E_RNA) where: Base-Base interactions energy: -518.909 where: short stacking energy: -223.468 Base-Backbone interact. energy: -0.532 local terms energy: -222.176855 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -716.932030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.932030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.932030 (E_RNA) where: Base-Base interactions energy: -482.777 where: short stacking energy: -215.386 Base-Backbone interact. energy: -0.340 local terms energy: -233.814573 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -66.809 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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -604.537752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.537752 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -184.329 Base-Backbone interact. energy: -0.251 local terms energy: -195.875873 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -633.508947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.508947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.508947 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -192.274 Base-Backbone interact. energy: -0.688 local terms energy: -190.994139 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -515.142196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.142196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142196 (E_RNA) where: Base-Base interactions energy: -337.434 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.030 local terms energy: -177.678558 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -37.893 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -497.245473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.245473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.245473 (E_RNA) where: Base-Base interactions energy: -308.568 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.459 local terms energy: -188.219419 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -425.908445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.908445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.908445 (E_RNA) where: Base-Base interactions energy: -254.505 where: short stacking energy: -121.661 Base-Backbone interact. energy: 1.049 local terms energy: -172.452165 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -366.404979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.404979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.404979 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -118.130 Base-Backbone interact. energy: 3.188 local terms energy: -169.284797 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -205.300706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.300706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.300706 (E_RNA) where: Base-Base interactions energy: -84.772 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.935 local terms energy: -119.593616 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -750.036601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.036601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.036601 (E_RNA) where: Base-Base interactions energy: -514.282 where: short stacking energy: -225.213 Base-Backbone interact. energy: -2.128 local terms energy: -233.626260 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -736.461089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.461089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.461089 (E_RNA) where: Base-Base interactions energy: -503.650 where: short stacking energy: -211.467 Base-Backbone interact. energy: 0.609 local terms energy: -233.420369 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -710.749210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.749210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.749210 (E_RNA) where: Base-Base interactions energy: -474.854 where: short stacking energy: -211.338 Base-Backbone interact. energy: -1.501 local terms energy: -234.394382 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -68.785 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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -651.018158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.018158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.018158 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -199.657 Base-Backbone interact. energy: 0.846 local terms energy: -211.750044 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -52.664 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: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -571.353448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353448 (E_RNA) where: Base-Base interactions energy: -367.911 where: short stacking energy: -165.778 Base-Backbone interact. energy: -1.784 local terms energy: -201.658221 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -530.755662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.755662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.755662 (E_RNA) where: Base-Base interactions energy: -327.512 where: short stacking energy: -155.475 Base-Backbone interact. energy: -1.104 local terms energy: -202.139580 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -493.040666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.040666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.040666 (E_RNA) where: Base-Base interactions energy: -319.116 where: short stacking energy: -138.754 Base-Backbone interact. energy: -1.458 local terms energy: -172.467131 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -399.507137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.507137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.507137 (E_RNA) where: Base-Base interactions energy: -242.404 where: short stacking energy: -125.676 Base-Backbone interact. energy: -1.544 local terms energy: -155.559034 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -361.856583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.856583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.856583 (E_RNA) where: Base-Base interactions energy: -212.070 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.705 local terms energy: -149.082115 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -216.828069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.828069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.828069 (E_RNA) where: Base-Base interactions energy: -74.688 where: short stacking energy: -70.715 Base-Backbone interact. energy: -0.307 local terms energy: -141.833378 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -747.594635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.594635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.594635 (E_RNA) where: Base-Base interactions energy: -513.272 where: short stacking energy: -228.956 Base-Backbone interact. energy: -0.812 local terms energy: -233.509935 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -69.395 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: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -742.075966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.075966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.075966 (E_RNA) where: Base-Base interactions energy: -507.347 where: short stacking energy: -223.273 Base-Backbone interact. energy: -1.821 local terms energy: -232.907971 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -687.272748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.272748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.272748 (E_RNA) where: Base-Base interactions energy: -467.625 where: short stacking energy: -221.703 Base-Backbone interact. energy: -0.843 local terms energy: -218.804695 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -691.679379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.679379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.679379 (E_RNA) where: Base-Base interactions energy: -460.191 where: short stacking energy: -209.008 Base-Backbone interact. energy: -0.875 local terms energy: -230.614283 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -57.071 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: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -590.152349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.152349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.152349 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -185.841 Base-Backbone interact. energy: -1.125 local terms energy: -186.681287 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -537.730400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.730400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730400 (E_RNA) where: Base-Base interactions energy: -334.192 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.706 local terms energy: -202.832306 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -506.492652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.492652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.492652 (E_RNA) where: Base-Base interactions energy: -317.238 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.355 local terms energy: -188.899400 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -398.499129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.499129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.499129 (E_RNA) where: Base-Base interactions energy: -234.904 where: short stacking energy: -125.125 Base-Backbone interact. energy: -1.299 local terms energy: -162.296077 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -364.258969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.258969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.258969 (E_RNA) where: Base-Base interactions energy: -197.258 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.637 local terms energy: -166.364635 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -186.640387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.640387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.640387 (E_RNA) where: Base-Base interactions energy: -55.564 where: short stacking energy: -46.710 Base-Backbone interact. energy: -0.608 local terms energy: -130.468535 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -746.205168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.205168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.205168 (E_RNA) where: Base-Base interactions energy: -520.767 where: short stacking energy: -215.125 Base-Backbone interact. energy: -1.918 local terms energy: -223.520165 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -62.279 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: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -722.138768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.138768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.138768 (E_RNA) where: Base-Base interactions energy: -498.334 where: short stacking energy: -201.003 Base-Backbone interact. energy: -0.058 local terms energy: -223.747080 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -53.494 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: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -678.104340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.104340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.104340 (E_RNA) where: Base-Base interactions energy: -459.166 where: short stacking energy: -204.636 Base-Backbone interact. energy: -1.858 local terms energy: -217.080099 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -694.874166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.874166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.874166 (E_RNA) where: Base-Base interactions energy: -471.243 where: short stacking energy: -190.281 Base-Backbone interact. energy: -0.593 local terms energy: -223.037927 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -61.624 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -580.624431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.624431 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -177.168 Base-Backbone interact. energy: -0.509 local terms energy: -189.739437 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -45.984 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: 395 Temperature: 1.150000 Total energy: -553.748939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.748939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.748939 (E_RNA) where: Base-Base interactions energy: -359.767 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.723 local terms energy: -193.258999 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -519.662619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.662619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.662619 (E_RNA) where: Base-Base interactions energy: -330.946 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.209 local terms energy: -188.508601 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -43.023 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -438.309739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.309739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.309739 (E_RNA) where: Base-Base interactions energy: -268.644 where: short stacking energy: -131.486 Base-Backbone interact. energy: 0.005 local terms energy: -169.671558 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -21.664 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -364.360245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.360245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.360245 (E_RNA) where: Base-Base interactions energy: -214.303 where: short stacking energy: -119.481 Base-Backbone interact. energy: -0.417 local terms energy: -149.639869 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -193.549104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.549104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.549104 (E_RNA) where: Base-Base interactions energy: -58.191 where: short stacking energy: -50.000 Base-Backbone interact. energy: -1.280 local terms energy: -134.078326 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -744.248803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.248803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.248803 (E_RNA) where: Base-Base interactions energy: -515.379 where: short stacking energy: -227.734 Base-Backbone interact. energy: -1.877 local terms energy: -226.992777 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -731.913544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.913544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.913544 (E_RNA) where: Base-Base interactions energy: -511.924 where: short stacking energy: -222.223 Base-Backbone interact. energy: -1.149 local terms energy: -218.841088 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -61.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -695.491344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.491344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.491344 (E_RNA) where: Base-Base interactions energy: -472.980 where: short stacking energy: -198.394 Base-Backbone interact. energy: -1.209 local terms energy: -221.302197 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -653.421563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.421563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.421563 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -194.843 Base-Backbone interact. energy: -0.218 local terms energy: -219.607682 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -58.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -574.395483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.395483 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.960 local terms energy: -195.103013 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -558.769594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.769594 (E_RNA) where: Base-Base interactions energy: -358.765 where: short stacking energy: -157.788 Base-Backbone interact. energy: -1.026 local terms energy: -198.978225 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -505.967446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.967446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.967446 (E_RNA) where: Base-Base interactions energy: -327.876 where: short stacking energy: -159.061 Base-Backbone interact. energy: -1.409 local terms energy: -176.682181 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -427.256840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.256840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.256840 (E_RNA) where: Base-Base interactions energy: -265.825 where: short stacking energy: -122.117 Base-Backbone interact. energy: 0.569 local terms energy: -162.000902 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -21.444 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: 396 Temperature: 1.300000 Total energy: -349.674995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.674995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.674995 (E_RNA) where: Base-Base interactions energy: -196.515 where: short stacking energy: -97.011 Base-Backbone interact. energy: 2.112 local terms energy: -155.272647 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -227.851427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.851427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.851427 (E_RNA) where: Base-Base interactions energy: -101.330 where: short stacking energy: -69.497 Base-Backbone interact. energy: 0.401 local terms energy: -126.922459 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -745.703966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.703966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.703966 (E_RNA) where: Base-Base interactions energy: -507.727 where: short stacking energy: -225.289 Base-Backbone interact. energy: -1.975 local terms energy: -236.001286 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -731.705766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.705766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.705766 (E_RNA) where: Base-Base interactions energy: -501.693 where: short stacking energy: -210.247 Base-Backbone interact. energy: -0.476 local terms energy: -229.536948 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -59.757 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: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -726.422663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.422663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.422663 (E_RNA) where: Base-Base interactions energy: -478.177 where: short stacking energy: -220.385 Base-Backbone interact. energy: -1.373 local terms energy: -246.873342 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -65.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -658.428856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.428856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.428856 (E_RNA) where: Base-Base interactions energy: -451.792 where: short stacking energy: -209.272 Base-Backbone interact. energy: -1.330 local terms energy: -205.306803 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -56.301 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -568.767344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767344 (E_RNA) where: Base-Base interactions energy: -372.075 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.806 local terms energy: -195.886975 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -547.553505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.553505 (E_RNA) where: Base-Base interactions energy: -349.721 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.574 local terms energy: -197.259078 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -528.492671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.492671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.492671 (E_RNA) where: Base-Base interactions energy: -339.406 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.489 local terms energy: -188.597688 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -371.440905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.440905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.440905 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -129.842 Base-Backbone interact. energy: -2.178 local terms energy: -149.673829 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -20.196 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: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -372.428237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.428237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.428237 (E_RNA) where: Base-Base interactions energy: -219.756 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.827 local terms energy: -151.845324 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -209.287504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.287504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.287504 (E_RNA) where: Base-Base interactions energy: -84.277 where: short stacking energy: -60.289 Base-Backbone interact. energy: -0.881 local terms energy: -124.129540 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: 6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -745.427310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.427310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.427310 (E_RNA) where: Base-Base interactions energy: -517.904 where: short stacking energy: -228.545 Base-Backbone interact. energy: -0.138 local terms energy: -227.385490 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -62.942 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -725.540121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.540121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.540121 (E_RNA) where: Base-Base interactions energy: -507.124 where: short stacking energy: -221.740 Base-Backbone interact. energy: -0.476 local terms energy: -217.940354 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -61.439 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: 398 Temperature: 1.000000 Total energy: -732.820724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.820724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.820724 (E_RNA) where: Base-Base interactions energy: -495.005 where: short stacking energy: -222.767 Base-Backbone interact. energy: -0.525 local terms energy: -237.291102 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -65.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -634.753375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.753375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.753375 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -189.455 Base-Backbone interact. energy: -1.154 local terms energy: -214.445327 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -63.663 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -553.465848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.465848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.465848 (E_RNA) where: Base-Base interactions energy: -367.246 where: short stacking energy: -167.998 Base-Backbone interact. energy: -1.058 local terms energy: -185.161783 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -36.845 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -574.935270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.935270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935270 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -176.029 Base-Backbone interact. energy: 0.040 local terms energy: -194.651243 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -569.569139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.569139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569139 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -174.245 Base-Backbone interact. energy: -1.015 local terms energy: -184.690320 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -53.333 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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -371.399498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.399498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.399498 (E_RNA) where: Base-Base interactions energy: -217.472 where: short stacking energy: -126.870 Base-Backbone interact. energy: -0.976 local terms energy: -152.951071 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -17.751 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: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -399.538146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.538146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.538146 (E_RNA) where: Base-Base interactions energy: -250.941 where: short stacking energy: -122.076 Base-Backbone interact. energy: -0.062 local terms energy: -148.535517 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -24.398 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: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -199.241758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.241758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.241758 (E_RNA) where: Base-Base interactions energy: -64.501 where: short stacking energy: -46.745 Base-Backbone interact. energy: -0.882 local terms energy: -133.858238 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: 1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -751.670395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.670395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.670395 (E_RNA) where: Base-Base interactions energy: -524.005 where: short stacking energy: -218.458 Base-Backbone interact. energy: -0.390 local terms energy: -227.275773 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -61.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -738.449441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.449441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.449441 (E_RNA) where: Base-Base interactions energy: -509.236 where: short stacking energy: -219.511 Base-Backbone interact. energy: -1.350 local terms energy: -227.862958 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -705.670981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.670981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.670981 (E_RNA) where: Base-Base interactions energy: -479.208 where: short stacking energy: -208.682 Base-Backbone interact. energy: -0.765 local terms energy: -225.698151 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -62.201 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -655.742703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.742703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.742703 (E_RNA) where: Base-Base interactions energy: -446.692 where: short stacking energy: -192.522 Base-Backbone interact. energy: -0.273 local terms energy: -208.778117 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -59.544 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: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -587.313337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.313337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.313337 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -178.310 Base-Backbone interact. energy: -0.559 local terms energy: -188.018103 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -586.542653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.542653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542653 (E_RNA) where: Base-Base interactions energy: -382.027 where: short stacking energy: -183.628 Base-Backbone interact. energy: -0.088 local terms energy: -204.427502 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -53.036 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -547.027596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.027596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.027596 (E_RNA) where: Base-Base interactions energy: -343.113 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.964 local terms energy: -202.950795 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -43.669 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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -427.174787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.174787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.174787 (E_RNA) where: Base-Base interactions energy: -263.781 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.402 local terms energy: -162.992387 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -23.949 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -338.974539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.974539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.974539 (E_RNA) where: Base-Base interactions energy: -205.403 where: short stacking energy: -109.907 Base-Backbone interact. energy: -0.573 local terms energy: -132.998498 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -202.374351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.374351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.374351 (E_RNA) where: Base-Base interactions energy: -78.287 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.899 local terms energy: -123.188107 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: 5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -755.921263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.921263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.921263 (E_RNA) where: Base-Base interactions energy: -512.431 where: short stacking energy: -213.072 Base-Backbone interact. energy: -0.996 local terms energy: -242.494772 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -723.848184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.848184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.848184 (E_RNA) where: Base-Base interactions energy: -492.175 where: short stacking energy: -211.051 Base-Backbone interact. energy: -1.371 local terms energy: -230.302386 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -59.549 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: 400 Temperature: 1.000000 Total energy: -711.464935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.464935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.464935 (E_RNA) where: Base-Base interactions energy: -482.602 where: short stacking energy: -222.223 Base-Backbone interact. energy: -0.182 local terms energy: -228.680723 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -68.227 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -650.915878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.915878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.915878 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -186.283 Base-Backbone interact. energy: -2.351 local terms energy: -219.797628 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -595.286406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.286406 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -183.069 Base-Backbone interact. energy: -0.331 local terms energy: -191.504206 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -557.601941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.601941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.601941 (E_RNA) where: Base-Base interactions energy: -365.100 where: short stacking energy: -173.293 Base-Backbone interact. energy: -1.464 local terms energy: -191.037767 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -562.747459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.747459 (E_RNA) where: Base-Base interactions energy: -375.646 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.854 local terms energy: -186.246674 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -432.950303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.950303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.950303 (E_RNA) where: Base-Base interactions energy: -262.167 where: short stacking energy: -128.687 Base-Backbone interact. energy: -0.287 local terms energy: -170.496567 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -33.454 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -325.035799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.035799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.035799 (E_RNA) where: Base-Base interactions energy: -191.027 where: short stacking energy: -91.730 Base-Backbone interact. energy: 0.123 local terms energy: -134.132156 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -250.861456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.861456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.861456 (E_RNA) where: Base-Base interactions energy: -125.038 where: short stacking energy: -76.802 Base-Backbone interact. energy: -1.153 local terms energy: -124.670237 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -758.317550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.317550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.317550 (E_RNA) where: Base-Base interactions energy: -526.279 where: short stacking energy: -215.943 Base-Backbone interact. energy: -0.389 local terms energy: -231.649474 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -58.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -743.812276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.812276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.812276 (E_RNA) where: Base-Base interactions energy: -518.229 where: short stacking energy: -209.756 Base-Backbone interact. energy: -0.731 local terms energy: -224.852872 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -64.722 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: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -713.943622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.943622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.943622 (E_RNA) where: Base-Base interactions energy: -483.455 where: short stacking energy: -222.576 Base-Backbone interact. energy: -1.981 local terms energy: -228.507660 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -66.604 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -648.004878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.004878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.004878 (E_RNA) where: Base-Base interactions energy: -446.082 where: short stacking energy: -205.510 Base-Backbone interact. energy: -0.094 local terms energy: -201.828102 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -61.799 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: 401 Temperature: 1.100000 Total energy: -628.768689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.768689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.768689 (E_RNA) where: Base-Base interactions energy: -421.874 where: short stacking energy: -202.052 Base-Backbone interact. energy: -0.654 local terms energy: -206.240898 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -576.190873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.190873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.190873 (E_RNA) where: Base-Base interactions energy: -368.464 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.919 local terms energy: -206.807934 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -503.700356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.700356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.700356 (E_RNA) where: Base-Base interactions energy: -319.465 where: short stacking energy: -145.929 Base-Backbone interact. energy: -1.862 local terms energy: -182.373433 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -436.769255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769255 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.172 local terms energy: -181.275877 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -347.850533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.850533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.850533 (E_RNA) where: Base-Base interactions energy: -213.477 where: short stacking energy: -115.153 Base-Backbone interact. energy: -0.398 local terms energy: -133.975939 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -221.051178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.051178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.051178 (E_RNA) where: Base-Base interactions energy: -103.883 where: short stacking energy: -61.533 Base-Backbone interact. energy: 1.466 local terms energy: -118.634391 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -748.499962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.499962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.499962 (E_RNA) where: Base-Base interactions energy: -523.688 where: short stacking energy: -231.389 Base-Backbone interact. energy: -0.766 local terms energy: -224.045437 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -63.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -733.552414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.552414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.552414 (E_RNA) where: Base-Base interactions energy: -501.041 where: short stacking energy: -214.701 Base-Backbone interact. energy: -0.420 local terms energy: -232.091426 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -711.549365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.549365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.549365 (E_RNA) where: Base-Base interactions energy: -478.647 where: short stacking energy: -213.437 Base-Backbone interact. energy: -1.669 local terms energy: -231.233634 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -63.969 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -647.673397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.673397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.673397 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -191.651 Base-Backbone interact. energy: -1.080 local terms energy: -207.677706 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -55.523 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -621.062063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.062063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.062063 (E_RNA) where: Base-Base interactions energy: -415.850 where: short stacking energy: -179.398 Base-Backbone interact. energy: -0.772 local terms energy: -204.440518 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -574.309720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.309720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.309720 (E_RNA) where: Base-Base interactions energy: -379.184 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.589 local terms energy: -194.536909 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -49.787 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: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -454.747757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.747757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.747757 (E_RNA) where: Base-Base interactions energy: -279.874 where: short stacking energy: -136.749 Base-Backbone interact. energy: -1.243 local terms energy: -173.630951 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -29.006 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: 402 Temperature: 1.250000 Total energy: -459.107493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.107493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.107493 (E_RNA) where: Base-Base interactions energy: -290.757 where: short stacking energy: -127.820 Base-Backbone interact. energy: -1.089 local terms energy: -167.261663 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -362.753147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.753147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.753147 (E_RNA) where: Base-Base interactions energy: -206.746 where: short stacking energy: -115.893 Base-Backbone interact. energy: -1.136 local terms energy: -154.870871 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -14.615 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -241.098384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.098384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.098384 (E_RNA) where: Base-Base interactions energy: -126.036 where: short stacking energy: -78.422 Base-Backbone interact. energy: 0.221 local terms energy: -115.282901 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -756.298040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.298040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.298040 (E_RNA) where: Base-Base interactions energy: -528.780 where: short stacking energy: -211.535 Base-Backbone interact. energy: -0.823 local terms energy: -226.694835 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -62.882 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -724.664038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.664038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.664038 (E_RNA) where: Base-Base interactions energy: -495.653 where: short stacking energy: -222.768 Base-Backbone interact. energy: -1.332 local terms energy: -227.678790 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -718.761397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.761397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.761397 (E_RNA) where: Base-Base interactions energy: -479.810 where: short stacking energy: -213.573 Base-Backbone interact. energy: -0.279 local terms energy: -238.672760 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -59.401 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: 403 Temperature: 1.050000 Total energy: -639.551328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.551328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.551328 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -173.935 Base-Backbone interact. energy: -0.284 local terms energy: -201.382263 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -603.099567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.099567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.099567 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -185.984 Base-Backbone interact. energy: -1.340 local terms energy: -201.992697 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -545.845059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.845059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.845059 (E_RNA) where: Base-Base interactions energy: -364.658 where: short stacking energy: -170.301 Base-Backbone interact. energy: -1.979 local terms energy: -179.207925 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -42.165 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -447.485099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.485099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.485099 (E_RNA) where: Base-Base interactions energy: -286.622 where: short stacking energy: -117.074 Base-Backbone interact. energy: 0.807 local terms energy: -161.669731 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -500.966966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.966966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.966966 (E_RNA) where: Base-Base interactions energy: -304.513 where: short stacking energy: -142.693 Base-Backbone interact. energy: -1.046 local terms energy: -195.408028 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -36.736 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -343.881319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.881319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.881319 (E_RNA) where: Base-Base interactions energy: -201.898 where: short stacking energy: -101.678 Base-Backbone interact. energy: -1.282 local terms energy: -140.700691 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -13.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -247.042509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.042509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.042509 (E_RNA) where: Base-Base interactions energy: -103.769 where: short stacking energy: -68.419 Base-Backbone interact. energy: -0.230 local terms energy: -143.043666 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -755.606259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.606259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.606259 (E_RNA) where: Base-Base interactions energy: -518.162 where: short stacking energy: -222.427 Base-Backbone interact. energy: -2.880 local terms energy: -234.563876 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -60.153 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: 404 Temperature: 0.950000 Total energy: -718.145711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.145711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.145711 (E_RNA) where: Base-Base interactions energy: -491.666 where: short stacking energy: -208.915 Base-Backbone interact. energy: -1.511 local terms energy: -224.968605 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -705.567590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.567590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.567590 (E_RNA) where: Base-Base interactions energy: -483.163 where: short stacking energy: -198.015 Base-Backbone interact. energy: -1.240 local terms energy: -221.164038 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -56.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -641.575626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.575626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.575626 (E_RNA) where: Base-Base interactions energy: -441.364 where: short stacking energy: -204.458 Base-Backbone interact. energy: -0.236 local terms energy: -199.976275 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -55.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -622.227172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.227172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.227172 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -191.418 Base-Backbone interact. energy: 0.670 local terms energy: -203.497374 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -569.876997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.876997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.876997 (E_RNA) where: Base-Base interactions energy: -348.082 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.523 local terms energy: -221.272321 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -513.859075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.859075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.859075 (E_RNA) where: Base-Base interactions energy: -337.772 where: short stacking energy: -142.066 Base-Backbone interact. energy: 0.661 local terms energy: -176.748921 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -426.456753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.456753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.456753 (E_RNA) where: Base-Base interactions energy: -267.369 where: short stacking energy: -114.423 Base-Backbone interact. energy: -0.305 local terms energy: -158.782290 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -20.452 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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -322.200811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.200811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.200811 (E_RNA) where: Base-Base interactions energy: -185.086 where: short stacking energy: -94.841 Base-Backbone interact. energy: 1.042 local terms energy: -138.156507 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -256.076243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.076243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.076243 (E_RNA) where: Base-Base interactions energy: -123.819 where: short stacking energy: -68.816 Base-Backbone interact. energy: -1.588 local terms energy: -130.668737 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: 1.336 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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -753.408378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.408378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.408378 (E_RNA) where: Base-Base interactions energy: -524.206 where: short stacking energy: -233.461 Base-Backbone interact. energy: -0.602 local terms energy: -228.600358 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -720.561949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.561949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.561949 (E_RNA) where: Base-Base interactions energy: -481.581 where: short stacking energy: -203.262 Base-Backbone interact. energy: -0.790 local terms energy: -238.190583 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -688.054493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.054493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.054493 (E_RNA) where: Base-Base interactions energy: -477.618 where: short stacking energy: -198.395 Base-Backbone interact. energy: -2.447 local terms energy: -207.989557 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -59.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -653.748988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.748988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.748988 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -198.695 Base-Backbone interact. energy: -0.403 local terms energy: -215.992259 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -599.938876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.938876 (E_RNA) where: Base-Base interactions energy: -387.358 where: short stacking energy: -195.071 Base-Backbone interact. energy: -0.036 local terms energy: -212.544192 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -58.332 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: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -556.302945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.302945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.302945 (E_RNA) where: Base-Base interactions energy: -356.460 where: short stacking energy: -179.348 Base-Backbone interact. energy: -0.964 local terms energy: -198.879896 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -556.678686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.678686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.678686 (E_RNA) where: Base-Base interactions energy: -367.417 where: short stacking energy: -165.603 Base-Backbone interact. energy: 0.469 local terms energy: -189.730646 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -406.432975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.432975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.432975 (E_RNA) where: Base-Base interactions energy: -266.448 where: short stacking energy: -109.254 Base-Backbone interact. energy: -1.983 local terms energy: -138.001951 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -14.127 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -348.531482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.531482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.531482 (E_RNA) where: Base-Base interactions energy: -194.289 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.123 local terms energy: -154.119607 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -269.758461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.758461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.758461 (E_RNA) where: Base-Base interactions energy: -142.674 where: short stacking energy: -84.710 Base-Backbone interact. energy: 3.502 local terms energy: -130.586343 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -753.054223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.054223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.054223 (E_RNA) where: Base-Base interactions energy: -516.225 where: short stacking energy: -221.641 Base-Backbone interact. energy: -0.524 local terms energy: -236.305177 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -725.559680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.559680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.559680 (E_RNA) where: Base-Base interactions energy: -490.481 where: short stacking energy: -202.846 Base-Backbone interact. energy: -0.922 local terms energy: -234.156233 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -60.923 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -686.696523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.696523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.696523 (E_RNA) where: Base-Base interactions energy: -467.514 where: short stacking energy: -198.275 Base-Backbone interact. energy: -0.418 local terms energy: -218.764526 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -59.562 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: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -668.938403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.938403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.938403 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -193.900 Base-Backbone interact. energy: -0.390 local terms energy: -222.576821 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -630.793604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.793604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.793604 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -206.534 Base-Backbone interact. energy: 0.155 local terms energy: -214.700009 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -556.965728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.965728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.965728 (E_RNA) where: Base-Base interactions energy: -364.715 where: short stacking energy: -157.293 Base-Backbone interact. energy: -1.284 local terms energy: -190.967324 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -569.332570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.332570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.332570 (E_RNA) where: Base-Base interactions energy: -361.097 where: short stacking energy: -171.436 Base-Backbone interact. energy: -1.662 local terms energy: -206.572991 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -399.777496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.777496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.777496 (E_RNA) where: Base-Base interactions energy: -246.099 where: short stacking energy: -119.538 Base-Backbone interact. energy: -0.398 local terms energy: -153.280627 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -24.129 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: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -344.699616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.699616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.699616 (E_RNA) where: Base-Base interactions energy: -204.645 where: short stacking energy: -105.813 Base-Backbone interact. energy: 0.420 local terms energy: -140.474163 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -274.802574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.802574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.802574 (E_RNA) where: Base-Base interactions energy: -146.355 where: short stacking energy: -88.116 Base-Backbone interact. energy: 0.954 local terms energy: -129.401433 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -758.215803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.215803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.215803 (E_RNA) where: Base-Base interactions energy: -521.764 where: short stacking energy: -221.681 Base-Backbone interact. energy: -0.784 local terms energy: -235.667833 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -67.032 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -717.944325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.944325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.944325 (E_RNA) where: Base-Base interactions energy: -490.906 where: short stacking energy: -214.824 Base-Backbone interact. energy: -0.366 local terms energy: -226.672492 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -62.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -671.645751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.645751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.645751 (E_RNA) where: Base-Base interactions energy: -454.860 where: short stacking energy: -206.847 Base-Backbone interact. energy: -1.958 local terms energy: -214.827386 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -710.083214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.083214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.083214 (E_RNA) where: Base-Base interactions energy: -478.708 where: short stacking energy: -204.195 Base-Backbone interact. energy: -2.256 local terms energy: -229.119496 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -66.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -611.747971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.747971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.747971 (E_RNA) where: Base-Base interactions energy: -401.708 where: short stacking energy: -181.062 Base-Backbone interact. energy: -0.851 local terms energy: -209.189773 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -554.842171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.842171 (E_RNA) where: Base-Base interactions energy: -382.213 where: short stacking energy: -172.717 Base-Backbone interact. energy: 0.012 local terms energy: -172.641507 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -560.339008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.339008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339008 (E_RNA) where: Base-Base interactions energy: -376.064 where: short stacking energy: -178.573 Base-Backbone interact. energy: -0.463 local terms energy: -183.811990 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -426.094729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.094729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.094729 (E_RNA) where: Base-Base interactions energy: -261.600 where: short stacking energy: -136.411 Base-Backbone interact. energy: -1.048 local terms energy: -163.446980 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -34.151 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: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -414.855969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.855969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.855969 (E_RNA) where: Base-Base interactions energy: -251.831 where: short stacking energy: -120.783 Base-Backbone interact. energy: -0.782 local terms energy: -162.243583 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -270.098467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.098467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.098467 (E_RNA) where: Base-Base interactions energy: -157.523 where: short stacking energy: -78.745 Base-Backbone interact. energy: 0.815 local terms energy: -113.390610 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: 0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -762.025064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.025064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.025064 (E_RNA) where: Base-Base interactions energy: -519.987 where: short stacking energy: -228.272 Base-Backbone interact. energy: -1.118 local terms energy: -240.920315 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -64.711 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -721.061258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.061258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.061258 (E_RNA) where: Base-Base interactions energy: -486.626 where: short stacking energy: -209.857 Base-Backbone interact. energy: -1.020 local terms energy: -233.415007 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -727.883010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.883010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.883010 (E_RNA) where: Base-Base interactions energy: -508.022 where: short stacking energy: -220.402 Base-Backbone interact. energy: 1.036 local terms energy: -220.897527 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -66.279 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: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -706.599685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.599685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.599685 (E_RNA) where: Base-Base interactions energy: -477.849 where: short stacking energy: -221.507 Base-Backbone interact. energy: -2.307 local terms energy: -226.443536 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -71.074 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -610.030525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.030525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.030525 (E_RNA) where: Base-Base interactions energy: -411.957 where: short stacking energy: -177.303 Base-Backbone interact. energy: -0.514 local terms energy: -197.559890 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -53.247 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -564.419116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.419116 (E_RNA) where: Base-Base interactions energy: -369.373 where: short stacking energy: -177.014 Base-Backbone interact. energy: 0.771 local terms energy: -195.816566 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -526.728682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.728682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.728682 (E_RNA) where: Base-Base interactions energy: -351.315 where: short stacking energy: -157.970 Base-Backbone interact. energy: -1.030 local terms energy: -174.384145 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -39.893 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: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -437.483682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.483682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.483682 (E_RNA) where: Base-Base interactions energy: -276.943 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.085 local terms energy: -160.456344 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -29.695 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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -373.941964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.941964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.941964 (E_RNA) where: Base-Base interactions energy: -232.744 where: short stacking energy: -111.838 Base-Backbone interact. energy: 0.310 local terms energy: -141.507964 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -15.136 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: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -283.018274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.018274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.018274 (E_RNA) where: Base-Base interactions energy: -134.217 where: short stacking energy: -90.747 Base-Backbone interact. energy: 2.912 local terms energy: -151.713381 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -19.130 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -755.681297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.681297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.681297 (E_RNA) where: Base-Base interactions energy: -523.275 where: short stacking energy: -222.776 Base-Backbone interact. energy: -1.318 local terms energy: -231.088863 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -59.591 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: 409 Temperature: 0.950000 Total energy: -721.842530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.842530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.842530 (E_RNA) where: Base-Base interactions energy: -490.265 where: short stacking energy: -218.753 Base-Backbone interact. energy: -0.867 local terms energy: -230.710490 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -62.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -719.326920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.326920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.326920 (E_RNA) where: Base-Base interactions energy: -495.150 where: short stacking energy: -209.664 Base-Backbone interact. energy: 0.632 local terms energy: -224.809100 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -672.232632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.232632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.232632 (E_RNA) where: Base-Base interactions energy: -453.034 where: short stacking energy: -208.420 Base-Backbone interact. energy: -0.828 local terms energy: -218.371357 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -61.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -628.778041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.778041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.778041 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -190.762 Base-Backbone interact. energy: -1.139 local terms energy: -212.049642 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -56.553 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: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -545.242053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.242053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.242053 (E_RNA) where: Base-Base interactions energy: -377.275 where: short stacking energy: -155.506 Base-Backbone interact. energy: -1.782 local terms energy: -166.184920 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -508.756005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.756005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.756005 (E_RNA) where: Base-Base interactions energy: -319.543 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.969 local terms energy: -188.243996 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -425.863496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.863496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.863496 (E_RNA) where: Base-Base interactions energy: -269.616 where: short stacking energy: -125.454 Base-Backbone interact. energy: -0.872 local terms energy: -155.375509 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -371.745757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.745757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.745757 (E_RNA) where: Base-Base interactions energy: -227.037 where: short stacking energy: -111.209 Base-Backbone interact. energy: -1.506 local terms energy: -143.202543 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -288.287490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.287490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.287490 (E_RNA) where: Base-Base interactions energy: -155.026 where: short stacking energy: -92.103 Base-Backbone interact. energy: 1.089 local terms energy: -134.350721 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -762.621290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.621290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.621290 (E_RNA) where: Base-Base interactions energy: -532.946 where: short stacking energy: -222.552 Base-Backbone interact. energy: 2.080 local terms energy: -231.755751 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -738.630084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.630084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.630084 (E_RNA) where: Base-Base interactions energy: -500.750 where: short stacking energy: -228.884 Base-Backbone interact. energy: -0.005 local terms energy: -237.874970 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -71.073 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: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -705.885863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.885863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.885863 (E_RNA) where: Base-Base interactions energy: -493.244 where: short stacking energy: -206.579 Base-Backbone interact. energy: -0.839 local terms energy: -211.802947 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -55.527 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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -659.139484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.139484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.139484 (E_RNA) where: Base-Base interactions energy: -457.955 where: short stacking energy: -197.057 Base-Backbone interact. energy: -0.887 local terms energy: -200.297018 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -56.182 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -636.928821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.928821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.928821 (E_RNA) where: Base-Base interactions energy: -445.456 where: short stacking energy: -198.768 Base-Backbone interact. energy: -2.466 local terms energy: -189.006961 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -579.473839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.473839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.473839 (E_RNA) where: Base-Base interactions energy: -394.221 where: short stacking energy: -169.862 Base-Backbone interact. energy: 0.917 local terms energy: -186.169894 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -39.368 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: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -529.985675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.985675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.985675 (E_RNA) where: Base-Base interactions energy: -332.942 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.403 local terms energy: -196.640863 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -437.038580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.038580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.038580 (E_RNA) where: Base-Base interactions energy: -263.732 where: short stacking energy: -124.833 Base-Backbone interact. energy: -1.837 local terms energy: -171.469319 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -23.315 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: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -368.898319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.898319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.898319 (E_RNA) where: Base-Base interactions energy: -233.025 where: short stacking energy: -104.294 Base-Backbone interact. energy: -1.410 local terms energy: -134.463420 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -15.661 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: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -265.280372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.280372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.280372 (E_RNA) where: Base-Base interactions energy: -135.575 where: short stacking energy: -79.818 Base-Backbone interact. energy: -1.137 local terms energy: -128.568972 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -5.457 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -734.353833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.353833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.353833 (E_RNA) where: Base-Base interactions energy: -509.677 where: short stacking energy: -210.790 Base-Backbone interact. energy: -0.274 local terms energy: -224.403028 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -60.826 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -743.505796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.505796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.505796 (E_RNA) where: Base-Base interactions energy: -523.354 where: short stacking energy: -216.030 Base-Backbone interact. energy: -0.191 local terms energy: -219.960636 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -727.254992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.254992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.254992 (E_RNA) where: Base-Base interactions energy: -495.406 where: short stacking energy: -230.663 Base-Backbone interact. energy: -0.012 local terms energy: -231.836651 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -71.527 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -641.386824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.386824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.386824 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -190.851 Base-Backbone interact. energy: -1.242 local terms energy: -202.609875 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -646.489974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.489974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.489974 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -196.287 Base-Backbone interact. energy: -0.065 local terms energy: -214.735386 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -58.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -549.765599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.765599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.765599 (E_RNA) where: Base-Base interactions energy: -368.797 where: short stacking energy: -165.348 Base-Backbone interact. energy: 0.581 local terms energy: -181.549524 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -34.256 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: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -554.627986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.627986 (E_RNA) where: Base-Base interactions energy: -356.583 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.743 local terms energy: -197.301175 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -53.089 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -434.525898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.525898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.525898 (E_RNA) where: Base-Base interactions energy: -278.925 where: short stacking energy: -141.014 Base-Backbone interact. energy: 1.216 local terms energy: -156.816757 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -348.079039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.079039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.079039 (E_RNA) where: Base-Base interactions energy: -195.535 where: short stacking energy: -111.566 Base-Backbone interact. energy: -0.844 local terms energy: -151.700286 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -14.162 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -263.435832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.435832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.435832 (E_RNA) where: Base-Base interactions energy: -127.692 where: short stacking energy: -94.077 Base-Backbone interact. energy: -0.650 local terms energy: -135.093452 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -17.972 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: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -740.840384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.840384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.840384 (E_RNA) where: Base-Base interactions energy: -502.191 where: short stacking energy: -209.653 Base-Backbone interact. energy: -1.737 local terms energy: -236.912260 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -740.344833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.344833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.344833 (E_RNA) where: Base-Base interactions energy: -508.292 where: short stacking energy: -220.162 Base-Backbone interact. energy: -0.857 local terms energy: -231.195603 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -64.435 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: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -711.929047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.929047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.929047 (E_RNA) where: Base-Base interactions energy: -487.345 where: short stacking energy: -213.967 Base-Backbone interact. energy: -0.760 local terms energy: -223.824064 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -638.822907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.822907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.822907 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -193.628 Base-Backbone interact. energy: -0.699 local terms energy: -209.416141 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -679.561846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.561846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.561846 (E_RNA) where: Base-Base interactions energy: -448.672 where: short stacking energy: -207.721 Base-Backbone interact. energy: -0.934 local terms energy: -229.955517 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -533.569946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.569946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.569946 (E_RNA) where: Base-Base interactions energy: -356.363 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.172 local terms energy: -177.035155 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -534.012844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.012844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012844 (E_RNA) where: Base-Base interactions energy: -369.248 where: short stacking energy: -155.537 Base-Backbone interact. energy: 0.354 local terms energy: -165.118745 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -424.977784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.977784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.977784 (E_RNA) where: Base-Base interactions energy: -252.824 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.492 local terms energy: -171.662128 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -233.682641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.682641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.682641 (E_RNA) where: Base-Base interactions energy: -112.419 where: short stacking energy: -71.974 Base-Backbone interact. energy: -0.084 local terms energy: -121.179751 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -322.148242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.148242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.148242 (E_RNA) where: Base-Base interactions energy: -190.769 where: short stacking energy: -81.669 Base-Backbone interact. energy: 0.573 local terms energy: -131.952581 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -10.133 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: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -748.211407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.211407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.211407 (E_RNA) where: Base-Base interactions energy: -521.354 where: short stacking energy: -231.566 Base-Backbone interact. energy: -0.409 local terms energy: -226.448674 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -61.493 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: 413 Temperature: 0.950000 Total energy: -757.519900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.519900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.519900 (E_RNA) where: Base-Base interactions energy: -518.807 where: short stacking energy: -229.672 Base-Backbone interact. energy: -0.710 local terms energy: -238.002917 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -74.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -723.529691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.529691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.529691 (E_RNA) where: Base-Base interactions energy: -488.867 where: short stacking energy: -205.775 Base-Backbone interact. energy: 1.771 local terms energy: -236.434084 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -705.357484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.357484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.357484 (E_RNA) where: Base-Base interactions energy: -476.653 where: short stacking energy: -214.965 Base-Backbone interact. energy: -1.439 local terms energy: -227.266002 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -623.604082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.604082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.604082 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -188.488 Base-Backbone interact. energy: -0.371 local terms energy: -208.185993 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -56.675 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -548.391631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.391631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.391631 (E_RNA) where: Base-Base interactions energy: -370.953 where: short stacking energy: -157.348 Base-Backbone interact. energy: -1.100 local terms energy: -176.338283 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -519.871063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.871063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.871063 (E_RNA) where: Base-Base interactions energy: -335.644 where: short stacking energy: -163.973 Base-Backbone interact. energy: 0.864 local terms energy: -185.091313 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -44.611 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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -433.501700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.501700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.501700 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.472 local terms energy: -181.477648 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -226.325080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.325080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.325080 (E_RNA) where: Base-Base interactions energy: -96.682 where: short stacking energy: -75.632 Base-Backbone interact. energy: 4.712 local terms energy: -134.355275 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -301.633864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.633864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.633864 (E_RNA) where: Base-Base interactions energy: -172.776 where: short stacking energy: -98.587 Base-Backbone interact. energy: -1.726 local terms energy: -127.132426 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -757.686430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.686430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.686430 (E_RNA) where: Base-Base interactions energy: -520.094 where: short stacking energy: -230.338 Base-Backbone interact. energy: -0.521 local terms energy: -237.070851 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -73.458 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -738.338058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.338058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.338058 (E_RNA) where: Base-Base interactions energy: -506.497 where: short stacking energy: -222.131 Base-Backbone interact. energy: -1.164 local terms energy: -230.676741 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -63.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -714.890893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.890893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.890893 (E_RNA) where: Base-Base interactions energy: -496.548 where: short stacking energy: -212.768 Base-Backbone interact. energy: -0.659 local terms energy: -217.683371 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -69.298 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -698.290404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.290404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.290404 (E_RNA) where: Base-Base interactions energy: -475.315 where: short stacking energy: -205.386 Base-Backbone interact. energy: -0.481 local terms energy: -222.494046 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -60.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -632.783847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.783847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.783847 (E_RNA) where: Base-Base interactions energy: -438.651 where: short stacking energy: -206.474 Base-Backbone interact. energy: -0.567 local terms energy: -193.566011 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -574.900198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.900198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.900198 (E_RNA) where: Base-Base interactions energy: -390.393 where: short stacking energy: -179.809 Base-Backbone interact. energy: 1.331 local terms energy: -185.837407 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -487.954621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.954621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.954621 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -128.410 Base-Backbone interact. energy: 1.184 local terms energy: -173.125765 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -423.419507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.419507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.419507 (E_RNA) where: Base-Base interactions energy: -259.719 where: short stacking energy: -133.807 Base-Backbone interact. energy: 0.273 local terms energy: -163.973734 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -304.651630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.651630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.651630 (E_RNA) where: Base-Base interactions energy: -168.274 where: short stacking energy: -95.166 Base-Backbone interact. energy: 1.727 local terms energy: -138.105172 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -217.849714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.849714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.849714 (E_RNA) where: Base-Base interactions energy: -93.731 where: short stacking energy: -81.668 Base-Backbone interact. energy: 0.094 local terms energy: -124.212480 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -12.609 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: 415 Temperature: 0.900000 Total energy: -763.186489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.186489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.186489 (E_RNA) where: Base-Base interactions energy: -515.449 where: short stacking energy: -226.975 Base-Backbone interact. energy: -1.613 local terms energy: -246.124398 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -70.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -721.558191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.558191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.558191 (E_RNA) where: Base-Base interactions energy: -504.466 where: short stacking energy: -214.389 Base-Backbone interact. energy: -0.555 local terms energy: -216.537593 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -718.960275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.960275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.960275 (E_RNA) where: Base-Base interactions energy: -480.480 where: short stacking energy: -215.171 Base-Backbone interact. energy: -0.674 local terms energy: -237.806200 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -65.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -667.794679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.794679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.794679 (E_RNA) where: Base-Base interactions energy: -446.467 where: short stacking energy: -203.197 Base-Backbone interact. energy: -0.163 local terms energy: -221.164179 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -63.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -693.721555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.721555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.721555 (E_RNA) where: Base-Base interactions energy: -491.885 where: short stacking energy: -198.949 Base-Backbone interact. energy: -0.616 local terms energy: -201.220340 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -64.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -563.709964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.709964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.709964 (E_RNA) where: Base-Base interactions energy: -367.190 where: short stacking energy: -176.293 Base-Backbone interact. energy: -0.013 local terms energy: -196.507006 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -504.988129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.988129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.988129 (E_RNA) where: Base-Base interactions energy: -330.106 where: short stacking energy: -147.575 Base-Backbone interact. energy: -1.874 local terms energy: -173.007913 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -23.095 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: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -470.574324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.574324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.574324 (E_RNA) where: Base-Base interactions energy: -306.773 where: short stacking energy: -157.098 Base-Backbone interact. energy: -1.242 local terms energy: -162.559425 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -37.599 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -315.214730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.214730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.214730 (E_RNA) where: Base-Base interactions energy: -188.005 where: short stacking energy: -91.698 Base-Backbone interact. energy: -0.786 local terms energy: -126.424325 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -207.550488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.550488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.550488 (E_RNA) where: Base-Base interactions energy: -87.815 where: short stacking energy: -72.973 Base-Backbone interact. energy: -1.730 local terms energy: -118.005193 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -739.920613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.920613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.920613 (E_RNA) where: Base-Base interactions energy: -516.565 where: short stacking energy: -223.581 Base-Backbone interact. energy: -0.351 local terms energy: -223.004460 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -61.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -743.276560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.276560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.276560 (E_RNA) where: Base-Base interactions energy: -507.411 where: short stacking energy: -209.277 Base-Backbone interact. energy: -0.555 local terms energy: -235.309874 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -710.321148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.321148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.321148 (E_RNA) where: Base-Base interactions energy: -485.435 where: short stacking energy: -223.828 Base-Backbone interact. energy: -1.905 local terms energy: -222.980933 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -660.756277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.756277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.756277 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -200.983 Base-Backbone interact. energy: -1.529 local terms energy: -237.130071 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -672.524314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.524314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.524314 (E_RNA) where: Base-Base interactions energy: -459.947 where: short stacking energy: -205.309 Base-Backbone interact. energy: 0.190 local terms energy: -212.767494 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -564.435928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.435928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435928 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -179.402 Base-Backbone interact. energy: -0.175 local terms energy: -190.414499 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -507.781811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.781811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.781811 (E_RNA) where: Base-Base interactions energy: -341.748 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.427 local terms energy: -165.606997 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -32.750 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: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -422.572969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.572969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.572969 (E_RNA) where: Base-Base interactions energy: -255.987 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.462 local terms energy: -166.123434 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -300.422922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.422922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.422922 (E_RNA) where: Base-Base interactions energy: -177.797 where: short stacking energy: -90.739 Base-Backbone interact. energy: -0.587 local terms energy: -122.039574 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -229.755780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.755780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.755780 (E_RNA) where: Base-Base interactions energy: -96.973 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.282 local terms energy: -132.500702 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -14.299 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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -744.240784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.240784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.240784 (E_RNA) where: Base-Base interactions energy: -514.090 where: short stacking energy: -213.961 Base-Backbone interact. energy: -0.658 local terms energy: -229.492865 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -728.237707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.237707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.237707 (E_RNA) where: Base-Base interactions energy: -500.348 where: short stacking energy: -224.221 Base-Backbone interact. energy: 2.521 local terms energy: -230.410144 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -61.735 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: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -744.078048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.078048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.078048 (E_RNA) where: Base-Base interactions energy: -505.299 where: short stacking energy: -217.723 Base-Backbone interact. energy: -1.577 local terms energy: -237.201622 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -698.626301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.626301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.626301 (E_RNA) where: Base-Base interactions energy: -497.067 where: short stacking energy: -209.031 Base-Backbone interact. energy: -0.576 local terms energy: -200.983680 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -619.930708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.930708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.930708 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -191.110 Base-Backbone interact. energy: -0.236 local terms energy: -192.539372 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -538.075657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.075657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.075657 (E_RNA) where: Base-Base interactions energy: -355.108 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.274 local terms energy: -182.693079 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -39.711 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -500.959074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.959074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.959074 (E_RNA) where: Base-Base interactions energy: -351.314 where: short stacking energy: -144.331 Base-Backbone interact. energy: 1.260 local terms energy: -150.904999 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -433.212536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.212536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.212536 (E_RNA) where: Base-Base interactions energy: -267.428 where: short stacking energy: -136.297 Base-Backbone interact. energy: 0.254 local terms energy: -166.038554 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -28.424 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: 417 Temperature: 1.300000 Total energy: -304.995061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.995061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.995061 (E_RNA) where: Base-Base interactions energy: -169.152 where: short stacking energy: -91.284 Base-Backbone interact. energy: -0.014 local terms energy: -135.829019 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -204.398154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.398154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.398154 (E_RNA) where: Base-Base interactions energy: -75.355 where: short stacking energy: -64.188 Base-Backbone interact. energy: 1.393 local terms energy: -130.436745 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -746.016392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.016392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.016392 (E_RNA) where: Base-Base interactions energy: -509.671 where: short stacking energy: -216.586 Base-Backbone interact. energy: -1.030 local terms energy: -235.315674 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -709.608860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.608860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.608860 (E_RNA) where: Base-Base interactions energy: -480.640 where: short stacking energy: -218.655 Base-Backbone interact. energy: -0.466 local terms energy: -228.502510 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -70.056 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -708.163650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.163650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.163650 (E_RNA) where: Base-Base interactions energy: -480.322 where: short stacking energy: -213.077 Base-Backbone interact. energy: 0.164 local terms energy: -228.006278 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -61.100 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -693.870365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.870365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.870365 (E_RNA) where: Base-Base interactions energy: -486.276 where: short stacking energy: -208.877 Base-Backbone interact. energy: -0.735 local terms energy: -206.860213 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -59.129 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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -588.419156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.419156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419156 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -179.145 Base-Backbone interact. energy: -0.437 local terms energy: -190.487285 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -604.735990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735990 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -179.361 Base-Backbone interact. energy: 1.321 local terms energy: -210.867322 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -59.821 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -476.027163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.027163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.027163 (E_RNA) where: Base-Base interactions energy: -310.332 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.584 local terms energy: -165.111432 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -413.904503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.904503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.904503 (E_RNA) where: Base-Base interactions energy: -238.135 where: short stacking energy: -123.549 Base-Backbone interact. energy: 0.392 local terms energy: -176.161545 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -26.562 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -325.598136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.598136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.598136 (E_RNA) where: Base-Base interactions energy: -195.498 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.768 local terms energy: -129.331794 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -197.575753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.575753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.575753 (E_RNA) where: Base-Base interactions energy: -65.260 where: short stacking energy: -55.599 Base-Backbone interact. energy: 4.619 local terms energy: -136.935127 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -747.359724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.359724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.359724 (E_RNA) where: Base-Base interactions energy: -518.186 where: short stacking energy: -227.221 Base-Backbone interact. energy: -1.937 local terms energy: -227.235849 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -735.227136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.227136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.227136 (E_RNA) where: Base-Base interactions energy: -503.712 where: short stacking energy: -227.307 Base-Backbone interact. energy: -0.673 local terms energy: -230.841901 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -68.167 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -706.934816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.934816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.934816 (E_RNA) where: Base-Base interactions energy: -485.804 where: short stacking energy: -208.811 Base-Backbone interact. energy: -0.266 local terms energy: -220.864554 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -62.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -693.982689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.982689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.982689 (E_RNA) where: Base-Base interactions energy: -468.092 where: short stacking energy: -223.853 Base-Backbone interact. energy: -1.863 local terms energy: -224.027841 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -60.799 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -568.603158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603158 (E_RNA) where: Base-Base interactions energy: -367.911 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.818 local terms energy: -199.874170 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -39.458 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -622.397238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.397238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.397238 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -185.459 Base-Backbone interact. energy: -0.644 local terms energy: -199.375461 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -499.137168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.137168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.137168 (E_RNA) where: Base-Base interactions energy: -324.648 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.955 local terms energy: -173.533514 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -404.891284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.891284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.891284 (E_RNA) where: Base-Base interactions energy: -253.151 where: short stacking energy: -131.675 Base-Backbone interact. energy: 0.111 local terms energy: -151.850491 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -326.251510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.251510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.251510 (E_RNA) where: Base-Base interactions energy: -184.151 where: short stacking energy: -90.601 Base-Backbone interact. energy: 1.155 local terms energy: -143.255375 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -201.544330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.544330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.544330 (E_RNA) where: Base-Base interactions energy: -93.066 where: short stacking energy: -60.324 Base-Backbone interact. energy: -0.745 local terms energy: -107.732909 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: 7.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -736.260912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.260912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.260912 (E_RNA) where: Base-Base interactions energy: -508.189 where: short stacking energy: -217.764 Base-Backbone interact. energy: -1.343 local terms energy: -226.729460 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -57.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -743.618456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.618456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.618456 (E_RNA) where: Base-Base interactions energy: -512.952 where: short stacking energy: -236.597 Base-Backbone interact. energy: -0.405 local terms energy: -230.261558 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -70.263 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -714.023376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.023376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.023376 (E_RNA) where: Base-Base interactions energy: -486.389 where: short stacking energy: -206.676 Base-Backbone interact. energy: -0.657 local terms energy: -226.977405 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -704.859019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.859019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.859019 (E_RNA) where: Base-Base interactions energy: -488.641 where: short stacking energy: -210.127 Base-Backbone interact. energy: -0.664 local terms energy: -215.554896 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -61.148 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -636.473022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.473022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.473022 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -193.520 Base-Backbone interact. energy: 0.273 local terms energy: -204.267726 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -582.515273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515273 (E_RNA) where: Base-Base interactions energy: -383.245 where: short stacking energy: -174.560 Base-Backbone interact. energy: -1.528 local terms energy: -197.742662 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -46.009 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: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -502.000669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.000669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.000669 (E_RNA) where: Base-Base interactions energy: -333.100 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.190 local terms energy: -168.710622 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -32.816 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -364.143883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.143883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.143883 (E_RNA) where: Base-Base interactions energy: -211.046 where: short stacking energy: -110.430 Base-Backbone interact. energy: -1.463 local terms energy: -151.635409 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -21.593 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -313.050576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.050576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.050576 (E_RNA) where: Base-Base interactions energy: -175.046 where: short stacking energy: -94.836 Base-Backbone interact. energy: 2.841 local terms energy: -140.845521 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -8.915 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -239.547239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.547239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.547239 (E_RNA) where: Base-Base interactions energy: -112.126 where: short stacking energy: -80.790 Base-Backbone interact. energy: -0.922 local terms energy: -126.498528 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -749.418834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.418834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.418834 (E_RNA) where: Base-Base interactions energy: -518.443 where: short stacking energy: -225.500 Base-Backbone interact. energy: -1.492 local terms energy: -229.484294 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -64.586 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: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -766.076014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.076014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.076014 (E_RNA) where: Base-Base interactions energy: -529.083 where: short stacking energy: -227.358 Base-Backbone interact. energy: -1.082 local terms energy: -235.911209 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -68.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -708.493159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.493159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.493159 (E_RNA) where: Base-Base interactions energy: -486.391 where: short stacking energy: -197.508 Base-Backbone interact. energy: -0.561 local terms energy: -221.541357 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -58.841 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -679.214863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.214863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.214863 (E_RNA) where: Base-Base interactions energy: -471.701 where: short stacking energy: -208.096 Base-Backbone interact. energy: -0.115 local terms energy: -207.399143 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -61.538 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -621.125258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.125258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.125258 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -193.558 Base-Backbone interact. energy: -0.788 local terms energy: -199.698154 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -534.543963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.543963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.543963 (E_RNA) where: Base-Base interactions energy: -340.981 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.565 local terms energy: -192.998309 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -501.028024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.028024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.028024 (E_RNA) where: Base-Base interactions energy: -339.637 where: short stacking energy: -142.069 Base-Backbone interact. energy: 1.225 local terms energy: -162.616507 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -365.419974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.419974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.419974 (E_RNA) where: Base-Base interactions energy: -205.384 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.727 local terms energy: -159.309314 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -14.430 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -308.107594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.107594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.107594 (E_RNA) where: Base-Base interactions energy: -170.883 where: short stacking energy: -108.699 Base-Backbone interact. energy: -1.274 local terms energy: -135.950636 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -15.912 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: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -204.540884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.540884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.540884 (E_RNA) where: Base-Base interactions energy: -80.307 where: short stacking energy: -60.589 Base-Backbone interact. energy: 0.037 local terms energy: -124.271019 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -764.588432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.588432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.588432 (E_RNA) where: Base-Base interactions energy: -538.082 where: short stacking energy: -233.058 Base-Backbone interact. energy: -0.158 local terms energy: -226.348802 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -70.296 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: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -727.733901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.733901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.733901 (E_RNA) where: Base-Base interactions energy: -512.244 where: short stacking energy: -219.782 Base-Backbone interact. energy: -0.712 local terms energy: -214.778306 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -57.884 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: 422 Temperature: 1.000000 Total energy: -703.107276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.107276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.107276 (E_RNA) where: Base-Base interactions energy: -464.596 where: short stacking energy: -208.192 Base-Backbone interact. energy: -0.089 local terms energy: -238.422609 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -66.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -716.999699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.999699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.999699 (E_RNA) where: Base-Base interactions energy: -489.605 where: short stacking energy: -216.771 Base-Backbone interact. energy: -1.229 local terms energy: -226.165615 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -64.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -625.777154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.777154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.777154 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -186.062 Base-Backbone interact. energy: -1.297 local terms energy: -200.672558 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -566.211183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.211183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211183 (E_RNA) where: Base-Base interactions energy: -366.481 where: short stacking energy: -188.732 Base-Backbone interact. energy: -0.018 local terms energy: -199.711735 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -43.271 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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -479.608798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.608798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.608798 (E_RNA) where: Base-Base interactions energy: -307.721 where: short stacking energy: -135.386 Base-Backbone interact. energy: -1.054 local terms energy: -170.833659 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -25.080 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: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -381.506433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.506433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.506433 (E_RNA) where: Base-Base interactions energy: -206.311 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.420 local terms energy: -174.774919 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -296.533350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.533350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.533350 (E_RNA) where: Base-Base interactions energy: -166.993 where: short stacking energy: -95.928 Base-Backbone interact. energy: -1.093 local terms energy: -128.447441 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -13.010 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: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -212.248178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.248178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.248178 (E_RNA) where: Base-Base interactions energy: -76.073 where: short stacking energy: -54.879 Base-Backbone interact. energy: -0.518 local terms energy: -135.656848 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: 2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -767.321399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.321399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.321399 (E_RNA) where: Base-Base interactions energy: -525.968 where: short stacking energy: -226.419 Base-Backbone interact. energy: -3.063 local terms energy: -238.290388 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -72.810 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -717.320716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.320716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.320716 (E_RNA) where: Base-Base interactions energy: -487.259 where: short stacking energy: -207.416 Base-Backbone interact. energy: -2.890 local terms energy: -227.171232 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -697.683129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.683129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.683129 (E_RNA) where: Base-Base interactions energy: -467.538 where: short stacking energy: -206.740 Base-Backbone interact. energy: -0.274 local terms energy: -229.871464 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -62.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -703.204207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.204207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.204207 (E_RNA) where: Base-Base interactions energy: -482.744 where: short stacking energy: -214.995 Base-Backbone interact. energy: -0.507 local terms energy: -219.953854 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -67.430 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -601.111461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.111461 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -200.757 Base-Backbone interact. energy: -0.685 local terms energy: -191.146779 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -51.816 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: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -480.604130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.604130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.604130 (E_RNA) where: Base-Base interactions energy: -300.805 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.244 local terms energy: -179.555323 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -501.696875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.696875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.696875 (E_RNA) where: Base-Base interactions energy: -324.250 where: short stacking energy: -146.289 Base-Backbone interact. energy: -1.087 local terms energy: -176.360176 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -37.404 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: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -366.578217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.578217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.578217 (E_RNA) where: Base-Base interactions energy: -204.601 where: short stacking energy: -118.350 Base-Backbone interact. energy: -0.541 local terms energy: -161.436320 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -322.933002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.933002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.933002 (E_RNA) where: Base-Base interactions energy: -181.479 where: short stacking energy: -90.238 Base-Backbone interact. energy: -0.310 local terms energy: -141.143622 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -195.659832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.659832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.659832 (E_RNA) where: Base-Base interactions energy: -82.502 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.290 local terms energy: -112.867941 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -774.649976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.649976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.649976 (E_RNA) where: Base-Base interactions energy: -531.385 where: short stacking energy: -221.530 Base-Backbone interact. energy: 0.015 local terms energy: -243.279460 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -69.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -726.331517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.331517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.331517 (E_RNA) where: Base-Base interactions energy: -503.931 where: short stacking energy: -208.525 Base-Backbone interact. energy: 2.133 local terms energy: -224.533141 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -59.055 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -700.943727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.943727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.943727 (E_RNA) where: Base-Base interactions energy: -477.469 where: short stacking energy: -197.384 Base-Backbone interact. energy: -0.061 local terms energy: -223.413065 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -59.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -675.402351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.402351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.402351 (E_RNA) where: Base-Base interactions energy: -454.564 where: short stacking energy: -193.188 Base-Backbone interact. energy: -1.585 local terms energy: -219.253272 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -57.196 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -633.808696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.808696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.808696 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -180.441 Base-Backbone interact. energy: -0.435 local terms energy: -214.835335 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -56.337 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -479.676516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.676516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.676516 (E_RNA) where: Base-Base interactions energy: -291.824 where: short stacking energy: -142.302 Base-Backbone interact. energy: -1.027 local terms energy: -186.826206 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -27.600 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -503.228191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.228191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.228191 (E_RNA) where: Base-Base interactions energy: -320.375 where: short stacking energy: -139.066 Base-Backbone interact. energy: -1.988 local terms energy: -180.864641 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -361.634107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.634107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.634107 (E_RNA) where: Base-Base interactions energy: -214.547 where: short stacking energy: -121.974 Base-Backbone interact. energy: -0.646 local terms energy: -146.440442 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -367.794324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.794324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.794324 (E_RNA) where: Base-Base interactions energy: -225.970 where: short stacking energy: -98.766 Base-Backbone interact. energy: -1.500 local terms energy: -140.323900 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -189.509961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.509961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.509961 (E_RNA) where: Base-Base interactions energy: -75.292 where: short stacking energy: -58.940 Base-Backbone interact. energy: 2.283 local terms energy: -116.501246 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -24.549 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: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -766.988023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.988023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.988023 (E_RNA) where: Base-Base interactions energy: -531.467 where: short stacking energy: -235.142 Base-Backbone interact. energy: 1.149 local terms energy: -236.669654 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -729.232883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.232883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.232883 (E_RNA) where: Base-Base interactions energy: -515.952 where: short stacking energy: -209.423 Base-Backbone interact. energy: -1.005 local terms energy: -212.276641 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -735.510476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.510476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.510476 (E_RNA) where: Base-Base interactions energy: -506.948 where: short stacking energy: -207.451 Base-Backbone interact. energy: -0.438 local terms energy: -228.124462 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -62.845 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -670.445521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.445521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.445521 (E_RNA) where: Base-Base interactions energy: -444.903 where: short stacking energy: -203.533 Base-Backbone interact. energy: -1.619 local terms energy: -223.923276 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -621.636373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.636373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.636373 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -167.882 Base-Backbone interact. energy: -1.655 local terms energy: -209.231023 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -52.829 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: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -530.144518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.144518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.144518 (E_RNA) where: Base-Base interactions energy: -349.513 where: short stacking energy: -156.620 Base-Backbone interact. energy: -2.209 local terms energy: -178.422283 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -36.799 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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -449.750445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.750445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.750445 (E_RNA) where: Base-Base interactions energy: -282.651 where: short stacking energy: -132.993 Base-Backbone interact. energy: -0.898 local terms energy: -166.201284 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -25.024 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: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -330.045388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.045388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.045388 (E_RNA) where: Base-Base interactions energy: -186.193 where: short stacking energy: -77.516 Base-Backbone interact. energy: -0.779 local terms energy: -143.073214 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -367.470374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.470374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.470374 (E_RNA) where: Base-Base interactions energy: -210.722 where: short stacking energy: -116.144 Base-Backbone interact. energy: -1.265 local terms energy: -155.484076 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -26.196 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: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -190.282682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.282682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.282682 (E_RNA) where: Base-Base interactions energy: -63.590 where: short stacking energy: -58.585 Base-Backbone interact. energy: 5.426 local terms energy: -132.118506 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: 1.625 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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -774.444517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.444517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.444517 (E_RNA) where: Base-Base interactions energy: -544.111 where: short stacking energy: -229.683 Base-Backbone interact. energy: 1.209 local terms energy: -231.542599 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -63.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -729.734407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.734407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.734407 (E_RNA) where: Base-Base interactions energy: -518.550 where: short stacking energy: -217.318 Base-Backbone interact. energy: -1.223 local terms energy: -209.961779 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -56.125 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -729.816844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.816844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.816844 (E_RNA) where: Base-Base interactions energy: -520.512 where: short stacking energy: -210.816 Base-Backbone interact. energy: -0.686 local terms energy: -208.618794 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -60.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -689.886174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.886174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.886174 (E_RNA) where: Base-Base interactions energy: -473.837 where: short stacking energy: -212.497 Base-Backbone interact. energy: -0.280 local terms energy: -215.769229 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -65.797 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: 426 Temperature: 1.100000 Total energy: -631.303462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.303462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.303462 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -197.727 Base-Backbone interact. energy: -0.319 local terms energy: -191.408053 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -535.363585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.363585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.363585 (E_RNA) where: Base-Base interactions energy: -365.765 where: short stacking energy: -164.777 Base-Backbone interact. energy: -1.154 local terms energy: -168.444681 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -473.312962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.312962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.312962 (E_RNA) where: Base-Base interactions energy: -290.699 where: short stacking energy: -137.375 Base-Backbone interact. energy: -0.401 local terms energy: -182.212177 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -345.470735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.470735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.470735 (E_RNA) where: Base-Base interactions energy: -197.790 where: short stacking energy: -113.667 Base-Backbone interact. energy: -0.220 local terms energy: -147.460169 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -355.073003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.073003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.073003 (E_RNA) where: Base-Base interactions energy: -201.429 where: short stacking energy: -106.249 Base-Backbone interact. energy: 0.725 local terms energy: -154.368626 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -198.558701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.558701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.558701 (E_RNA) where: Base-Base interactions energy: -74.228 where: short stacking energy: -70.821 Base-Backbone interact. energy: 0.378 local terms energy: -124.708771 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.165 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: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -767.024805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.024805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.024805 (E_RNA) where: Base-Base interactions energy: -531.213 where: short stacking energy: -237.327 Base-Backbone interact. energy: -0.683 local terms energy: -235.129554 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -65.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -756.946830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.946830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.946830 (E_RNA) where: Base-Base interactions energy: -540.640 where: short stacking energy: -226.728 Base-Backbone interact. energy: -0.518 local terms energy: -215.789388 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -712.304820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.304820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.304820 (E_RNA) where: Base-Base interactions energy: -494.064 where: short stacking energy: -202.424 Base-Backbone interact. energy: -1.119 local terms energy: -217.122021 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -61.359 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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -686.235305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.235305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.235305 (E_RNA) where: Base-Base interactions energy: -454.977 where: short stacking energy: -201.957 Base-Backbone interact. energy: -0.882 local terms energy: -230.376554 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -606.824205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.824205 (E_RNA) where: Base-Base interactions energy: -404.147 where: short stacking energy: -183.864 Base-Backbone interact. energy: -1.477 local terms energy: -201.199919 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -49.134 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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -545.684427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.684427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.684427 (E_RNA) where: Base-Base interactions energy: -344.972 where: short stacking energy: -156.278 Base-Backbone interact. energy: 0.327 local terms energy: -201.039012 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -455.737119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.737119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.737119 (E_RNA) where: Base-Base interactions energy: -287.558 where: short stacking energy: -136.068 Base-Backbone interact. energy: -1.724 local terms energy: -166.455635 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -22.701 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: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -360.489480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.489480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.489480 (E_RNA) where: Base-Base interactions energy: -198.160 where: short stacking energy: -108.457 Base-Backbone interact. energy: -1.645 local terms energy: -160.685238 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -380.452831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.452831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.452831 (E_RNA) where: Base-Base interactions energy: -233.173 where: short stacking energy: -101.332 Base-Backbone interact. energy: 2.766 local terms energy: -150.045627 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -213.128768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.128768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.128768 (E_RNA) where: Base-Base interactions energy: -91.305 where: short stacking energy: -80.059 Base-Backbone interact. energy: 0.140 local terms energy: -121.963752 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -13.785 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: 428 Temperature: 0.900000 Total energy: -788.489671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.489671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.489671 (E_RNA) where: Base-Base interactions energy: -550.164 where: short stacking energy: -245.164 Base-Backbone interact. energy: -0.451 local terms energy: -237.875087 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -71.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -760.262044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.262044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.262044 (E_RNA) where: Base-Base interactions energy: -531.608 where: short stacking energy: -225.451 Base-Backbone interact. energy: 0.860 local terms energy: -229.514160 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -61.707 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -688.936018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.936018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.936018 (E_RNA) where: Base-Base interactions energy: -478.573 where: short stacking energy: -201.770 Base-Backbone interact. energy: 0.461 local terms energy: -210.823950 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -51.009 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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -701.970822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.970822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.970822 (E_RNA) where: Base-Base interactions energy: -476.298 where: short stacking energy: -202.762 Base-Backbone interact. energy: -1.090 local terms energy: -224.582236 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -57.601 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: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -613.002554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.002554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.002554 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -183.661 Base-Backbone interact. energy: -0.762 local terms energy: -203.907226 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -540.066523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.066523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.066523 (E_RNA) where: Base-Base interactions energy: -360.163 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.106 local terms energy: -179.796592 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -453.659436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.659436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.659436 (E_RNA) where: Base-Base interactions energy: -291.864 where: short stacking energy: -146.415 Base-Backbone interact. energy: 2.184 local terms energy: -163.979415 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -385.496912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.496912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.496912 (E_RNA) where: Base-Base interactions energy: -245.788 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.704 local terms energy: -139.005432 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -19.305 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: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -374.674365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.674365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.674365 (E_RNA) where: Base-Base interactions energy: -209.248 where: short stacking energy: -106.023 Base-Backbone interact. energy: -0.779 local terms energy: -164.647317 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -17.861 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: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -184.574596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.574596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.574596 (E_RNA) where: Base-Base interactions energy: -67.336 where: short stacking energy: -61.498 Base-Backbone interact. energy: 0.611 local terms energy: -117.849679 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: 8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -780.865910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.865910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.865910 (E_RNA) where: Base-Base interactions energy: -547.055 where: short stacking energy: -239.266 Base-Backbone interact. energy: -0.980 local terms energy: -232.831136 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -71.776 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: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -760.526229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.526229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.526229 (E_RNA) where: Base-Base interactions energy: -529.222 where: short stacking energy: -210.582 Base-Backbone interact. energy: -0.756 local terms energy: -230.548698 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -60.675 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -709.277614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.277614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.277614 (E_RNA) where: Base-Base interactions energy: -489.232 where: short stacking energy: -216.570 Base-Backbone interact. energy: -1.028 local terms energy: -219.017622 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -56.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -714.752436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.752436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.752436 (E_RNA) where: Base-Base interactions energy: -482.260 where: short stacking energy: -194.944 Base-Backbone interact. energy: -0.871 local terms energy: -231.621386 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -61.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -613.350626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.350626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.350626 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -188.092 Base-Backbone interact. energy: -0.728 local terms energy: -187.231406 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -54.220 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: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -569.406047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406047 (E_RNA) where: Base-Base interactions energy: -360.906 where: short stacking energy: -177.604 Base-Backbone interact. energy: -1.366 local terms energy: -207.133720 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -51.393 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -493.364063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.364063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.364063 (E_RNA) where: Base-Base interactions energy: -324.479 where: short stacking energy: -134.646 Base-Backbone interact. energy: -1.194 local terms energy: -167.691130 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -393.560140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.560140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.560140 (E_RNA) where: Base-Base interactions energy: -235.509 where: short stacking energy: -129.916 Base-Backbone interact. energy: -1.012 local terms energy: -157.039746 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -25.726 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: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -363.589090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.589090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.589090 (E_RNA) where: Base-Base interactions energy: -213.006 where: short stacking energy: -115.435 Base-Backbone interact. energy: -1.365 local terms energy: -149.218199 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -241.057451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.057451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.057451 (E_RNA) where: Base-Base interactions energy: -111.993 where: short stacking energy: -74.193 Base-Backbone interact. energy: 0.846 local terms energy: -129.910047 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: 0.472 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: 430 Temperature: 0.900000 Total energy: -787.336110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.336110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.336110 (E_RNA) where: Base-Base interactions energy: -542.723 where: short stacking energy: -241.525 Base-Backbone interact. energy: -1.993 local terms energy: -242.620546 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -743.390254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.390254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.390254 (E_RNA) where: Base-Base interactions energy: -516.480 where: short stacking energy: -219.245 Base-Backbone interact. energy: -0.119 local terms energy: -226.790677 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -717.599259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.599259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.599259 (E_RNA) where: Base-Base interactions energy: -502.898 where: short stacking energy: -201.236 Base-Backbone interact. energy: -1.103 local terms energy: -213.598198 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -710.000230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.000230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.000230 (E_RNA) where: Base-Base interactions energy: -481.227 where: short stacking energy: -212.916 Base-Backbone interact. energy: -1.375 local terms energy: -227.398034 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -618.442390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.442390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.442390 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -180.389 Base-Backbone interact. energy: -0.650 local terms energy: -199.188407 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -46.967 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -554.709377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709377 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -176.777 Base-Backbone interact. energy: -0.226 local terms energy: -190.366068 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -509.256550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.256550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.256550 (E_RNA) where: Base-Base interactions energy: -338.747 where: short stacking energy: -143.592 Base-Backbone interact. energy: -1.115 local terms energy: -169.393966 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -438.997707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.997707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.997707 (E_RNA) where: Base-Base interactions energy: -292.797 where: short stacking energy: -127.306 Base-Backbone interact. energy: -0.349 local terms energy: -145.851073 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -349.948002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.948002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.948002 (E_RNA) where: Base-Base interactions energy: -203.468 where: short stacking energy: -109.860 Base-Backbone interact. energy: -0.720 local terms energy: -145.760122 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -309.887295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.887295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.887295 (E_RNA) where: Base-Base interactions energy: -170.617 where: short stacking energy: -79.358 Base-Backbone interact. energy: -0.468 local terms energy: -138.801481 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -776.698878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.698878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.698878 (E_RNA) where: Base-Base interactions energy: -525.080 where: short stacking energy: -231.060 Base-Backbone interact. energy: -1.443 local terms energy: -250.175116 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -735.907447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.907447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.907447 (E_RNA) where: Base-Base interactions energy: -506.202 where: short stacking energy: -212.052 Base-Backbone interact. energy: -1.398 local terms energy: -228.307397 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -62.265 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: 431 Temperature: 1.000000 Total energy: -731.816565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.816565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.816565 (E_RNA) where: Base-Base interactions energy: -502.446 where: short stacking energy: -217.952 Base-Backbone interact. energy: -1.356 local terms energy: -228.015043 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -60.690 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: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -700.769662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.769662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.769662 (E_RNA) where: Base-Base interactions energy: -464.083 where: short stacking energy: -214.535 Base-Backbone interact. energy: -0.338 local terms energy: -236.348626 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -612.637887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.637887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.637887 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -194.375 Base-Backbone interact. energy: -1.152 local terms energy: -185.494681 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -556.366583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.366583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.366583 (E_RNA) where: Base-Base interactions energy: -369.253 where: short stacking energy: -184.702 Base-Backbone interact. energy: -0.099 local terms energy: -187.014641 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -531.320338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.320338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.320338 (E_RNA) where: Base-Base interactions energy: -348.706 where: short stacking energy: -161.426 Base-Backbone interact. energy: -1.612 local terms energy: -181.003119 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -33.887 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: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -402.298409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.298409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.298409 (E_RNA) where: Base-Base interactions energy: -260.184 where: short stacking energy: -128.766 Base-Backbone interact. energy: -0.045 local terms energy: -142.069213 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -361.387881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.387881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.387881 (E_RNA) where: Base-Base interactions energy: -223.673 where: short stacking energy: -118.059 Base-Backbone interact. energy: 1.719 local terms energy: -139.433306 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -16.566 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: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -314.741246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.741246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.741246 (E_RNA) where: Base-Base interactions energy: -185.666 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.040 local terms energy: -129.034794 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -768.655940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.655940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.655940 (E_RNA) where: Base-Base interactions energy: -534.516 where: short stacking energy: -240.822 Base-Backbone interact. energy: -1.832 local terms energy: -232.307758 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -76.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -749.349469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.349469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.349469 (E_RNA) where: Base-Base interactions energy: -527.330 where: short stacking energy: -205.305 Base-Backbone interact. energy: -0.655 local terms energy: -221.364362 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -59.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -719.245416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.245416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.245416 (E_RNA) where: Base-Base interactions energy: -479.265 where: short stacking energy: -209.537 Base-Backbone interact. energy: -2.418 local terms energy: -237.562439 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -721.270691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.270691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.270691 (E_RNA) where: Base-Base interactions energy: -492.322 where: short stacking energy: -213.240 Base-Backbone interact. energy: -1.220 local terms energy: -227.728968 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -60.154 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -639.849382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.849382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.849382 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -195.341 Base-Backbone interact. energy: -0.686 local terms energy: -205.264640 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -555.302657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.302657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.302657 (E_RNA) where: Base-Base interactions energy: -352.876 where: short stacking energy: -156.580 Base-Backbone interact. energy: 0.053 local terms energy: -202.479231 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -51.034 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: 432 Temperature: 1.200000 Total energy: -507.704200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.704200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.704200 (E_RNA) where: Base-Base interactions energy: -333.255 where: short stacking energy: -146.005 Base-Backbone interact. energy: 1.371 local terms energy: -175.820058 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -415.843073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.843073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.843073 (E_RNA) where: Base-Base interactions energy: -253.059 where: short stacking energy: -127.599 Base-Backbone interact. energy: -1.042 local terms energy: -161.741417 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -27.857 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: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -357.819669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.819669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.819669 (E_RNA) where: Base-Base interactions energy: -211.549 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.447 local terms energy: -145.823892 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -304.732232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.732232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.732232 (E_RNA) where: Base-Base interactions energy: -165.712 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.521 local terms energy: -138.499791 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -767.765345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.765345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.765345 (E_RNA) where: Base-Base interactions energy: -527.975 where: short stacking energy: -236.483 Base-Backbone interact. energy: -1.606 local terms energy: -238.183880 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -74.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -757.947020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.947020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.947020 (E_RNA) where: Base-Base interactions energy: -533.935 where: short stacking energy: -219.445 Base-Backbone interact. energy: -0.054 local terms energy: -223.958097 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -60.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -711.930459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.930459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.930459 (E_RNA) where: Base-Base interactions energy: -479.909 where: short stacking energy: -204.000 Base-Backbone interact. energy: -4.092 local terms energy: -227.929129 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -701.229680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.229680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.229680 (E_RNA) where: Base-Base interactions energy: -488.045 where: short stacking energy: -208.135 Base-Backbone interact. energy: -0.302 local terms energy: -212.882692 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -617.847753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.847753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.847753 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -197.923 Base-Backbone interact. energy: -1.267 local terms energy: -201.059685 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -556.157000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.157000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.157000 (E_RNA) where: Base-Base interactions energy: -365.995 where: short stacking energy: -170.579 Base-Backbone interact. energy: -1.198 local terms energy: -188.963535 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -528.982259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.982259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.982259 (E_RNA) where: Base-Base interactions energy: -330.021 where: short stacking energy: -153.323 Base-Backbone interact. energy: -1.069 local terms energy: -197.891891 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -385.810907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.810907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.810907 (E_RNA) where: Base-Base interactions energy: -216.122 where: short stacking energy: -119.929 Base-Backbone interact. energy: 2.518 local terms energy: -172.207380 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -22.957 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: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -364.490337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.490337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.490337 (E_RNA) where: Base-Base interactions energy: -234.029 where: short stacking energy: -115.771 Base-Backbone interact. energy: 7.615 local terms energy: -138.075618 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -311.173700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.173700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.173700 (E_RNA) where: Base-Base interactions energy: -181.363 where: short stacking energy: -92.869 Base-Backbone interact. energy: 0.101 local terms energy: -129.911329 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -757.019031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.019031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.019031 (E_RNA) where: Base-Base interactions energy: -539.502 where: short stacking energy: -217.768 Base-Backbone interact. energy: -1.241 local terms energy: -216.275812 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -53.189 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: 434 Temperature: 0.950000 Total energy: -757.118217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.118217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.118217 (E_RNA) where: Base-Base interactions energy: -521.340 where: short stacking energy: -221.957 Base-Backbone interact. energy: -0.159 local terms energy: -235.618958 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -65.029 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -711.770712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.770712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.770712 (E_RNA) where: Base-Base interactions energy: -491.803 where: short stacking energy: -209.698 Base-Backbone interact. energy: -0.973 local terms energy: -218.994660 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -63.316 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -702.251698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.251698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.251698 (E_RNA) where: Base-Base interactions energy: -474.179 where: short stacking energy: -199.754 Base-Backbone interact. energy: -0.618 local terms energy: -227.454536 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -614.329482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.329482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.329482 (E_RNA) where: Base-Base interactions energy: -407.268 where: short stacking energy: -175.152 Base-Backbone interact. energy: -1.658 local terms energy: -205.403539 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -45.919 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -548.162831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.162831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.162831 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -163.678 Base-Backbone interact. energy: 2.974 local terms energy: -173.039557 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -532.131204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.131204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.131204 (E_RNA) where: Base-Base interactions energy: -333.694 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.089 local terms energy: -198.348260 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -360.821881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.821881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.821881 (E_RNA) where: Base-Base interactions energy: -202.486 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.401 local terms energy: -157.935142 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -383.977890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.977890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.977890 (E_RNA) where: Base-Base interactions energy: -235.134 where: short stacking energy: -100.684 Base-Backbone interact. energy: -2.604 local terms energy: -146.240263 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -19.045 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: 434 Temperature: 1.350000 Total energy: -304.405281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.405281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.405281 (E_RNA) where: Base-Base interactions energy: -183.335 where: short stacking energy: -112.437 Base-Backbone interact. energy: 0.886 local terms energy: -121.956363 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -766.350891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.350891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.350891 (E_RNA) where: Base-Base interactions energy: -544.355 where: short stacking energy: -210.332 Base-Backbone interact. energy: -2.122 local terms energy: -219.873718 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -52.928 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: 435 Temperature: 0.950000 Total energy: -740.202225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.202225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.202225 (E_RNA) where: Base-Base interactions energy: -511.398 where: short stacking energy: -227.186 Base-Backbone interact. energy: -1.814 local terms energy: -226.990452 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -69.055 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -730.040553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.040553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.040553 (E_RNA) where: Base-Base interactions energy: -511.943 where: short stacking energy: -216.267 Base-Backbone interact. energy: -0.094 local terms energy: -218.003550 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -63.412 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -676.172401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.172401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.172401 (E_RNA) where: Base-Base interactions energy: -478.474 where: short stacking energy: -214.810 Base-Backbone interact. energy: -1.265 local terms energy: -196.433575 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -627.710739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.710739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.710739 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -194.940 Base-Backbone interact. energy: -0.628 local terms energy: -196.934311 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -552.011962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.011962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011962 (E_RNA) where: Base-Base interactions energy: -381.225 where: short stacking energy: -161.300 Base-Backbone interact. energy: 1.008 local terms energy: -171.794588 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -515.039094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.039094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.039094 (E_RNA) where: Base-Base interactions energy: -319.792 where: short stacking energy: -126.395 Base-Backbone interact. energy: -0.472 local terms energy: -194.775672 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -35.933 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: 435 Temperature: 1.250000 Total energy: -371.014017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.014017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.014017 (E_RNA) where: Base-Base interactions energy: -227.313 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.798 local terms energy: -142.902859 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -414.155131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.155131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.155131 (E_RNA) where: Base-Base interactions energy: -265.121 where: short stacking energy: -116.417 Base-Backbone interact. energy: -1.838 local terms energy: -147.195627 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -311.871123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.871123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.871123 (E_RNA) where: Base-Base interactions energy: -176.725 where: short stacking energy: -104.258 Base-Backbone interact. energy: 0.332 local terms energy: -135.477710 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -764.736162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.736162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.736162 (E_RNA) where: Base-Base interactions energy: -522.702 where: short stacking energy: -219.333 Base-Backbone interact. energy: -2.149 local terms energy: -239.886083 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -65.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -743.750530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.750530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.750530 (E_RNA) where: Base-Base interactions energy: -506.375 where: short stacking energy: -224.213 Base-Backbone interact. energy: -0.921 local terms energy: -236.454455 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -68.722 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -729.201043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.201043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.201043 (E_RNA) where: Base-Base interactions energy: -507.217 where: short stacking energy: -213.185 Base-Backbone interact. energy: -0.094 local terms energy: -221.890212 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -64.169 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -700.700692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.700692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.700692 (E_RNA) where: Base-Base interactions energy: -472.906 where: short stacking energy: -209.842 Base-Backbone interact. energy: 0.429 local terms energy: -228.223725 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -607.046288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.046288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046288 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -182.468 Base-Backbone interact. energy: -0.524 local terms energy: -197.161198 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -48.948 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -567.283188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.283188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.283188 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -166.790 Base-Backbone interact. energy: 1.957 local terms energy: -187.106651 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -524.932243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.932243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.932243 (E_RNA) where: Base-Base interactions energy: -342.400 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.672 local terms energy: -181.860183 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -367.716672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.716672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.716672 (E_RNA) where: Base-Base interactions energy: -212.035 where: short stacking energy: -112.618 Base-Backbone interact. energy: -2.296 local terms energy: -153.385523 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -20.024 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: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -419.179273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.179273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.179273 (E_RNA) where: Base-Base interactions energy: -261.110 where: short stacking energy: -132.772 Base-Backbone interact. energy: -0.312 local terms energy: -157.757903 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -330.162536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.162536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.162536 (E_RNA) where: Base-Base interactions energy: -166.627 where: short stacking energy: -92.568 Base-Backbone interact. energy: -1.046 local terms energy: -162.488952 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -762.909407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.909407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.909407 (E_RNA) where: Base-Base interactions energy: -524.369 where: short stacking energy: -219.555 Base-Backbone interact. energy: -2.082 local terms energy: -236.458905 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -755.885227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.885227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.885227 (E_RNA) where: Base-Base interactions energy: -515.636 where: short stacking energy: -208.444 Base-Backbone interact. energy: -1.858 local terms energy: -238.390969 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -63.551 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -722.404562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.404562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.404562 (E_RNA) where: Base-Base interactions energy: -490.936 where: short stacking energy: -197.845 Base-Backbone interact. energy: -0.879 local terms energy: -230.589909 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -704.694723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.694723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.694723 (E_RNA) where: Base-Base interactions energy: -467.898 where: short stacking energy: -209.656 Base-Backbone interact. energy: 0.090 local terms energy: -236.886925 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -598.876146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.876146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.876146 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -176.015 Base-Backbone interact. energy: -1.505 local terms energy: -195.566284 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -577.548377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.548377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548377 (E_RNA) where: Base-Base interactions energy: -387.492 where: short stacking energy: -161.479 Base-Backbone interact. energy: -1.484 local terms energy: -188.572122 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -36.125 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: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -526.280150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.280150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.280150 (E_RNA) where: Base-Base interactions energy: -352.595 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.706 local terms energy: -172.978570 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -450.945624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.945624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.945624 (E_RNA) where: Base-Base interactions energy: -282.801 where: short stacking energy: -140.514 Base-Backbone interact. energy: -1.641 local terms energy: -166.503590 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -30.023 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: 437 Temperature: 1.300000 Total energy: -364.540051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.540051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.540051 (E_RNA) where: Base-Base interactions energy: -198.357 where: short stacking energy: -108.575 Base-Backbone interact. energy: -2.771 local terms energy: -163.411828 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -17.529 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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -314.086147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.086147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.086147 (E_RNA) where: Base-Base interactions energy: -175.670 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.359 local terms energy: -138.057340 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -12.805 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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -751.183315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.183315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.183315 (E_RNA) where: Base-Base interactions energy: -527.736 where: short stacking energy: -219.629 Base-Backbone interact. energy: -0.730 local terms energy: -222.717096 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -737.293553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.293553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.293553 (E_RNA) where: Base-Base interactions energy: -508.449 where: short stacking energy: -225.842 Base-Backbone interact. energy: -1.096 local terms energy: -227.747892 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -70.348 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -715.394909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.394909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.394909 (E_RNA) where: Base-Base interactions energy: -499.083 where: short stacking energy: -205.307 Base-Backbone interact. energy: -0.183 local terms energy: -216.129145 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -685.422377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.422377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.422377 (E_RNA) where: Base-Base interactions energy: -467.766 where: short stacking energy: -204.763 Base-Backbone interact. energy: 0.198 local terms energy: -217.854803 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -58.795 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: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -582.208819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.208819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208819 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -181.750 Base-Backbone interact. energy: -0.510 local terms energy: -176.926912 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -55.971 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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -561.596748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.596748 (E_RNA) where: Base-Base interactions energy: -361.622 where: short stacking energy: -163.100 Base-Backbone interact. energy: -1.541 local terms energy: -198.433771 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -521.063292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.063292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.063292 (E_RNA) where: Base-Base interactions energy: -344.533 where: short stacking energy: -154.635 Base-Backbone interact. energy: 1.460 local terms energy: -177.990312 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -428.237620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.237620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.237620 (E_RNA) where: Base-Base interactions energy: -260.557 where: short stacking energy: -125.691 Base-Backbone interact. energy: -1.808 local terms energy: -165.872538 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -336.884549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.884549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.884549 (E_RNA) where: Base-Base interactions energy: -188.121 where: short stacking energy: -109.171 Base-Backbone interact. energy: -0.324 local terms energy: -148.438865 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -339.014261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.014261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.014261 (E_RNA) where: Base-Base interactions energy: -183.736 where: short stacking energy: -98.894 Base-Backbone interact. energy: -1.392 local terms energy: -153.885961 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -758.496017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.496017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.496017 (E_RNA) where: Base-Base interactions energy: -529.728 where: short stacking energy: -225.635 Base-Backbone interact. energy: -1.979 local terms energy: -226.788990 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -734.449817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.449817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.449817 (E_RNA) where: Base-Base interactions energy: -506.708 where: short stacking energy: -211.525 Base-Backbone interact. energy: -0.307 local terms energy: -227.434530 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -706.686303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.686303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.686303 (E_RNA) where: Base-Base interactions energy: -493.812 where: short stacking energy: -206.358 Base-Backbone interact. energy: -0.673 local terms energy: -212.200874 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -57.909 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -708.893864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.893864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.893864 (E_RNA) where: Base-Base interactions energy: -473.056 where: short stacking energy: -207.760 Base-Backbone interact. energy: -0.795 local terms energy: -235.043231 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -60.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -586.359058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.359058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.359058 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -176.265 Base-Backbone interact. energy: 0.370 local terms energy: -186.882688 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -47.832 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -599.369263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.369263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.369263 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -177.453 Base-Backbone interact. energy: 0.355 local terms energy: -192.580682 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -548.869585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.869585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.869585 (E_RNA) where: Base-Base interactions energy: -364.530 where: short stacking energy: -156.412 Base-Backbone interact. energy: -1.194 local terms energy: -183.145670 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -38.643 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: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -433.106230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.106230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.106230 (E_RNA) where: Base-Base interactions energy: -272.063 where: short stacking energy: -121.827 Base-Backbone interact. energy: -1.854 local terms energy: -159.189781 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -322.405985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.405985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.405985 (E_RNA) where: Base-Base interactions energy: -172.954 where: short stacking energy: -91.137 Base-Backbone interact. energy: -1.796 local terms energy: -147.656221 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -276.999406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.999406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.999406 (E_RNA) where: Base-Base interactions energy: -144.923 where: short stacking energy: -87.420 Base-Backbone interact. energy: 2.919 local terms energy: -134.995478 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -767.760852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.760852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.760852 (E_RNA) where: Base-Base interactions energy: -542.497 where: short stacking energy: -226.015 Base-Backbone interact. energy: -0.841 local terms energy: -224.422179 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -58.571 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: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -747.859833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.859833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.859833 (E_RNA) where: Base-Base interactions energy: -527.284 where: short stacking energy: -222.576 Base-Backbone interact. energy: -2.011 local terms energy: -218.564621 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -64.056 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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -704.811344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.811344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.811344 (E_RNA) where: Base-Base interactions energy: -479.422 where: short stacking energy: -209.193 Base-Backbone interact. energy: -0.290 local terms energy: -225.099296 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -62.222 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -704.862729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.862729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.862729 (E_RNA) where: Base-Base interactions energy: -492.389 where: short stacking energy: -209.218 Base-Backbone interact. energy: -0.148 local terms energy: -212.326012 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -609.288497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.288497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.288497 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -175.086 Base-Backbone interact. energy: 0.654 local terms energy: -196.741226 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -549.292879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.292879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.292879 (E_RNA) where: Base-Base interactions energy: -371.347 where: short stacking energy: -157.260 Base-Backbone interact. energy: -1.173 local terms energy: -176.773026 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -40.055 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -560.200858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.200858 (E_RNA) where: Base-Base interactions energy: -380.906 where: short stacking energy: -179.546 Base-Backbone interact. energy: -0.338 local terms energy: -178.956123 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -438.573083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.573083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.573083 (E_RNA) where: Base-Base interactions energy: -274.790 where: short stacking energy: -131.804 Base-Backbone interact. energy: -0.117 local terms energy: -163.666073 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -354.393158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.393158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.393158 (E_RNA) where: Base-Base interactions energy: -223.350 where: short stacking energy: -105.634 Base-Backbone interact. energy: -1.275 local terms energy: -129.768077 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -231.802215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.802215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.802215 (E_RNA) where: Base-Base interactions energy: -112.026 where: short stacking energy: -68.758 Base-Backbone interact. energy: 2.873 local terms energy: -122.649534 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: 10.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -737.795363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.795363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.795363 (E_RNA) where: Base-Base interactions energy: -515.958 where: short stacking energy: -202.600 Base-Backbone interact. energy: -1.192 local terms energy: -220.645510 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -55.884 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -725.823525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.823525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.823525 (E_RNA) where: Base-Base interactions energy: -497.075 where: short stacking energy: -219.528 Base-Backbone interact. energy: -1.962 local terms energy: -226.786856 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -744.131563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.131563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.131563 (E_RNA) where: Base-Base interactions energy: -508.793 where: short stacking energy: -214.011 Base-Backbone interact. energy: -1.994 local terms energy: -233.344067 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -67.461 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -688.402936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.402936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.402936 (E_RNA) where: Base-Base interactions energy: -484.662 where: short stacking energy: -214.002 Base-Backbone interact. energy: -0.651 local terms energy: -203.090264 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -61.059 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: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -591.198640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198640 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -174.554 Base-Backbone interact. energy: -1.253 local terms energy: -179.414864 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -39.180 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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -597.955609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.955609 (E_RNA) where: Base-Base interactions energy: -401.524 where: short stacking energy: -174.955 Base-Backbone interact. energy: -1.366 local terms energy: -195.065402 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.498 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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -524.446643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.446643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.446643 (E_RNA) where: Base-Base interactions energy: -353.474 where: short stacking energy: -162.687 Base-Backbone interact. energy: 3.868 local terms energy: -174.840564 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -351.349735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.349735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.349735 (E_RNA) where: Base-Base interactions energy: -200.204 where: short stacking energy: -101.839 Base-Backbone interact. energy: -0.412 local terms energy: -150.733716 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.500 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: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -452.660803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.660803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.660803 (E_RNA) where: Base-Base interactions energy: -296.148 where: short stacking energy: -149.983 Base-Backbone interact. energy: 0.602 local terms energy: -157.114933 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -249.731624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.731624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.731624 (E_RNA) where: Base-Base interactions energy: -125.819 where: short stacking energy: -69.440 Base-Backbone interact. energy: -2.160 local terms energy: -121.752798 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -740.525004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.525004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.525004 (E_RNA) where: Base-Base interactions energy: -515.397 where: short stacking energy: -220.862 Base-Backbone interact. energy: -0.518 local terms energy: -224.610953 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -721.549675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.549675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.549675 (E_RNA) where: Base-Base interactions energy: -491.126 where: short stacking energy: -227.834 Base-Backbone interact. energy: -1.194 local terms energy: -229.229140 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -703.596729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.596729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.596729 (E_RNA) where: Base-Base interactions energy: -492.353 where: short stacking energy: -217.498 Base-Backbone interact. energy: -0.728 local terms energy: -210.515210 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -731.401831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.401831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.401831 (E_RNA) where: Base-Base interactions energy: -505.910 where: short stacking energy: -212.950 Base-Backbone interact. energy: -1.522 local terms energy: -223.969267 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -66.767 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: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -583.309062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.309062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309062 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -193.901 Base-Backbone interact. energy: 1.445 local terms energy: -188.285176 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -50.818 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -584.201904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.201904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.201904 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -178.690 Base-Backbone interact. energy: -0.505 local terms energy: -193.500360 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -51.552 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -515.237839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.237839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.237839 (E_RNA) where: Base-Base interactions energy: -334.009 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.772 local terms energy: -180.457282 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -340.879259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.879259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.879259 (E_RNA) where: Base-Base interactions energy: -184.150 where: short stacking energy: -112.590 Base-Backbone interact. energy: 0.712 local terms energy: -157.441673 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -19.578 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: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -460.381979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.381979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.381979 (E_RNA) where: Base-Base interactions energy: -306.547 where: short stacking energy: -147.038 Base-Backbone interact. energy: 2.177 local terms energy: -156.011592 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -231.848168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.848168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.848168 (E_RNA) where: Base-Base interactions energy: -113.076 where: short stacking energy: -65.980 Base-Backbone interact. energy: -0.573 local terms energy: -118.199609 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: 4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -765.594939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.594939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.594939 (E_RNA) where: Base-Base interactions energy: -518.235 where: short stacking energy: -226.744 Base-Backbone interact. energy: -1.413 local terms energy: -245.946370 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -65.688 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -727.020135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.020135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.020135 (E_RNA) where: Base-Base interactions energy: -486.239 where: short stacking energy: -220.484 Base-Backbone interact. energy: -2.072 local terms energy: -238.708928 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -713.557571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.557571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.557571 (E_RNA) where: Base-Base interactions energy: -494.956 where: short stacking energy: -224.914 Base-Backbone interact. energy: -0.179 local terms energy: -218.422443 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -61.739 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: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -718.105048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.105048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.105048 (E_RNA) where: Base-Base interactions energy: -502.878 where: short stacking energy: -214.141 Base-Backbone interact. energy: -0.645 local terms energy: -214.582026 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -601.523741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.523741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523741 (E_RNA) where: Base-Base interactions energy: -413.117 where: short stacking energy: -181.891 Base-Backbone interact. energy: 2.005 local terms energy: -190.411107 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -538.387321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.387321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.387321 (E_RNA) where: Base-Base interactions energy: -343.699 where: short stacking energy: -140.348 Base-Backbone interact. energy: -1.356 local terms energy: -193.331876 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -565.252434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.252434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.252434 (E_RNA) where: Base-Base interactions energy: -377.185 where: short stacking energy: -167.711 Base-Backbone interact. energy: 2.018 local terms energy: -190.084657 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -469.603941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.603941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.603941 (E_RNA) where: Base-Base interactions energy: -290.696 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.343 local terms energy: -178.565217 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -41.496 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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -331.249889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.249889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.249889 (E_RNA) where: Base-Base interactions energy: -192.326 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.878 local terms energy: -138.045324 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -21.039 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: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -239.051262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.051262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.051262 (E_RNA) where: Base-Base interactions energy: -125.843 where: short stacking energy: -69.461 Base-Backbone interact. energy: -1.670 local terms energy: -111.537599 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -737.654321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.654321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.654321 (E_RNA) where: Base-Base interactions energy: -510.751 where: short stacking energy: -221.951 Base-Backbone interact. energy: -0.285 local terms energy: -226.618497 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -65.868 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: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -740.205538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.205538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.205538 (E_RNA) where: Base-Base interactions energy: -512.875 where: short stacking energy: -213.247 Base-Backbone interact. energy: -0.090 local terms energy: -227.239733 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -63.367 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: 444 Temperature: 1.000000 Total energy: -720.980692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.980692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.980692 (E_RNA) where: Base-Base interactions energy: -489.735 where: short stacking energy: -203.524 Base-Backbone interact. energy: -1.509 local terms energy: -229.736458 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -63.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -697.220407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.220407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.220407 (E_RNA) where: Base-Base interactions energy: -482.355 where: short stacking energy: -197.687 Base-Backbone interact. energy: -0.933 local terms energy: -213.931738 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -587.777180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.777180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.777180 (E_RNA) where: Base-Base interactions energy: -389.877 where: short stacking energy: -188.615 Base-Backbone interact. energy: -1.067 local terms energy: -196.833071 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -525.601968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.601968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.601968 (E_RNA) where: Base-Base interactions energy: -350.761 where: short stacking energy: -139.283 Base-Backbone interact. energy: -0.504 local terms energy: -174.336493 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -549.472108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.472108 (E_RNA) where: Base-Base interactions energy: -367.230 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.801 local terms energy: -181.441915 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -36.659 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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -434.523925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.523925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.523925 (E_RNA) where: Base-Base interactions energy: -275.552 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.329 local terms energy: -158.643822 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -368.260426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.260426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.260426 (E_RNA) where: Base-Base interactions energy: -205.085 where: short stacking energy: -106.253 Base-Backbone interact. energy: 0.841 local terms energy: -164.016100 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -19.366 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: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -254.555291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.555291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.555291 (E_RNA) where: Base-Base interactions energy: -139.856 where: short stacking energy: -65.116 Base-Backbone interact. energy: 1.875 local terms energy: -116.574388 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -740.122294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.122294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.122294 (E_RNA) where: Base-Base interactions energy: -498.989 where: short stacking energy: -214.326 Base-Backbone interact. energy: -2.504 local terms energy: -238.629216 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -749.635331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.635331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.635331 (E_RNA) where: Base-Base interactions energy: -520.215 where: short stacking energy: -215.153 Base-Backbone interact. energy: -1.751 local terms energy: -227.668472 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -728.491122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.491122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.491122 (E_RNA) where: Base-Base interactions energy: -515.371 where: short stacking energy: -216.044 Base-Backbone interact. energy: -0.973 local terms energy: -212.146520 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -699.310816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.310816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.310816 (E_RNA) where: Base-Base interactions energy: -489.866 where: short stacking energy: -207.692 Base-Backbone interact. energy: -0.130 local terms energy: -209.314998 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -583.834315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.834315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834315 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -173.721 Base-Backbone interact. energy: -1.690 local terms energy: -187.678027 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -591.937712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.937712 (E_RNA) where: Base-Base interactions energy: -415.513 where: short stacking energy: -179.246 Base-Backbone interact. energy: -0.810 local terms energy: -175.615310 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.501 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: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -544.597659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.597659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597659 (E_RNA) where: Base-Base interactions energy: -368.673 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.704 local terms energy: -175.220305 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -499.254800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.254800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.254800 (E_RNA) where: Base-Base interactions energy: -319.709 where: short stacking energy: -141.867 Base-Backbone interact. energy: 0.537 local terms energy: -180.082634 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -337.113830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.113830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.113830 (E_RNA) where: Base-Base interactions energy: -176.792 where: short stacking energy: -102.156 Base-Backbone interact. energy: 1.410 local terms energy: -161.732335 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -256.517824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.517824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.517824 (E_RNA) where: Base-Base interactions energy: -114.067 where: short stacking energy: -80.670 Base-Backbone interact. energy: -0.480 local terms energy: -141.970302 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -764.744302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.744302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.744302 (E_RNA) where: Base-Base interactions energy: -522.519 where: short stacking energy: -208.241 Base-Backbone interact. energy: 1.837 local terms energy: -244.062123 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -64.954 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -740.356496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.356496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.356496 (E_RNA) where: Base-Base interactions energy: -501.551 where: short stacking energy: -226.325 Base-Backbone interact. energy: 1.052 local terms energy: -239.857856 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -67.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -736.347368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.347368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.347368 (E_RNA) where: Base-Base interactions energy: -510.184 where: short stacking energy: -227.261 Base-Backbone interact. energy: 1.036 local terms energy: -227.199991 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -696.266997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.266997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.266997 (E_RNA) where: Base-Base interactions energy: -489.283 where: short stacking energy: -209.820 Base-Backbone interact. energy: -0.769 local terms energy: -206.214228 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -65.535 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -617.433643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.433643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.433643 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -182.870 Base-Backbone interact. energy: -0.879 local terms energy: -196.813813 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -42.630 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: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -555.031587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.031587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.031587 (E_RNA) where: Base-Base interactions energy: -365.039 where: short stacking energy: -180.287 Base-Backbone interact. energy: -0.200 local terms energy: -189.792235 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -556.447242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.447242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.447242 (E_RNA) where: Base-Base interactions energy: -387.779 where: short stacking energy: -175.543 Base-Backbone interact. energy: -0.549 local terms energy: -168.119208 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -37.049 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -482.638137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.638137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.638137 (E_RNA) where: Base-Base interactions energy: -302.746 where: short stacking energy: -130.558 Base-Backbone interact. energy: -0.726 local terms energy: -179.165390 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -301.862176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.862176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.862176 (E_RNA) where: Base-Base interactions energy: -170.007 where: short stacking energy: -91.525 Base-Backbone interact. energy: -0.220 local terms energy: -131.634431 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -8.975 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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -214.310957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.310957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.310957 (E_RNA) where: Base-Base interactions energy: -92.600 where: short stacking energy: -66.579 Base-Backbone interact. energy: -0.342 local terms energy: -121.369172 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -770.550749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.550749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.550749 (E_RNA) where: Base-Base interactions energy: -519.652 where: short stacking energy: -221.060 Base-Backbone interact. energy: -0.547 local terms energy: -250.352430 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -71.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -710.102473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.102473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.102473 (E_RNA) where: Base-Base interactions energy: -486.819 where: short stacking energy: -215.029 Base-Backbone interact. energy: 1.006 local terms energy: -224.289695 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -61.931 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: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -724.448923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.448923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.448923 (E_RNA) where: Base-Base interactions energy: -511.716 where: short stacking energy: -217.549 Base-Backbone interact. energy: -1.859 local terms energy: -210.873665 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -709.344176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.344176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.344176 (E_RNA) where: Base-Base interactions energy: -485.308 where: short stacking energy: -197.798 Base-Backbone interact. energy: -1.170 local terms energy: -222.865858 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -58.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -634.198460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.198460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.198460 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -193.036 Base-Backbone interact. energy: -1.248 local terms energy: -213.104017 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -559.619104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.619104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.619104 (E_RNA) where: Base-Base interactions energy: -369.808 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.211 local terms energy: -189.600512 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -543.574013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.574013 (E_RNA) where: Base-Base interactions energy: -346.648 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.055 local terms energy: -196.871103 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -484.883192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.883192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.883192 (E_RNA) where: Base-Base interactions energy: -309.855 where: short stacking energy: -142.444 Base-Backbone interact. energy: 1.191 local terms energy: -176.219368 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -32.798 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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -201.995279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.995279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.995279 (E_RNA) where: Base-Base interactions energy: -68.948 where: short stacking energy: -59.659 Base-Backbone interact. energy: -0.371 local terms energy: -132.676429 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: 2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -192.078780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.078780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.078780 (E_RNA) where: Base-Base interactions energy: -76.398 where: short stacking energy: -73.206 Base-Backbone interact. energy: 4.495 local terms energy: -120.176657 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -780.765115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.765115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.765115 (E_RNA) where: Base-Base interactions energy: -536.111 where: short stacking energy: -225.928 Base-Backbone interact. energy: -1.173 local terms energy: -243.480740 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -69.270 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -719.448047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.448047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.448047 (E_RNA) where: Base-Base interactions energy: -481.382 where: short stacking energy: -213.470 Base-Backbone interact. energy: -0.528 local terms energy: -237.537811 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -738.273047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.273047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.273047 (E_RNA) where: Base-Base interactions energy: -508.788 where: short stacking energy: -223.307 Base-Backbone interact. energy: -2.168 local terms energy: -227.316286 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -58.682 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: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -703.477061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.477061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.477061 (E_RNA) where: Base-Base interactions energy: -488.554 where: short stacking energy: -207.625 Base-Backbone interact. energy: -0.046 local terms energy: -214.877460 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -622.555622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.555622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.555622 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -190.825 Base-Backbone interact. energy: -0.117 local terms energy: -203.170970 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -577.448904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.448904 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -186.102 Base-Backbone interact. energy: -1.509 local terms energy: -199.223941 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -566.035661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.035661 (E_RNA) where: Base-Base interactions energy: -372.105 where: short stacking energy: -177.193 Base-Backbone interact. energy: -1.400 local terms energy: -192.530312 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -477.768324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.768324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.768324 (E_RNA) where: Base-Base interactions energy: -294.265 where: short stacking energy: -142.613 Base-Backbone interact. energy: -1.087 local terms energy: -182.416358 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -35.946 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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -220.720493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.720493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.720493 (E_RNA) where: Base-Base interactions energy: -72.410 where: short stacking energy: -65.969 Base-Backbone interact. energy: 0.919 local terms energy: -149.229602 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -208.059024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.059024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.059024 (E_RNA) where: Base-Base interactions energy: -77.352 where: short stacking energy: -72.571 Base-Backbone interact. energy: -1.282 local terms energy: -129.425582 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -786.765097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.765097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.765097 (E_RNA) where: Base-Base interactions energy: -537.449 where: short stacking energy: -228.560 Base-Backbone interact. energy: -1.509 local terms energy: -247.807539 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -738.310877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.310877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.310877 (E_RNA) where: Base-Base interactions energy: -501.833 where: short stacking energy: -221.647 Base-Backbone interact. energy: -2.262 local terms energy: -234.215395 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -70.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -731.992301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.992301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.992301 (E_RNA) where: Base-Base interactions energy: -504.414 where: short stacking energy: -212.191 Base-Backbone interact. energy: -0.863 local terms energy: -226.715448 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -705.211155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.211155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.211155 (E_RNA) where: Base-Base interactions energy: -481.094 where: short stacking energy: -183.472 Base-Backbone interact. energy: -0.330 local terms energy: -223.787121 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -60.363 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -632.060417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.060417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.060417 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -193.550 Base-Backbone interact. energy: -0.417 local terms energy: -205.373153 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -568.389077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389077 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -180.366 Base-Backbone interact. energy: 0.958 local terms energy: -178.225140 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -543.606543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.606543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.606543 (E_RNA) where: Base-Base interactions energy: -360.058 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.725 local terms energy: -182.823648 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -420.848729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.848729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.848729 (E_RNA) where: Base-Base interactions energy: -260.244 where: short stacking energy: -136.759 Base-Backbone interact. energy: -0.681 local terms energy: -159.923871 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -22.792 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -233.069041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.069041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.069041 (E_RNA) where: Base-Base interactions energy: -97.953 where: short stacking energy: -75.351 Base-Backbone interact. energy: -1.908 local terms energy: -133.208617 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: 3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -188.777114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.777114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.777114 (E_RNA) where: Base-Base interactions energy: -66.528 where: short stacking energy: -57.611 Base-Backbone interact. energy: -0.727 local terms energy: -121.522302 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -5.605 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -768.537562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.537562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.537562 (E_RNA) where: Base-Base interactions energy: -540.534 where: short stacking energy: -231.121 Base-Backbone interact. energy: -1.956 local terms energy: -226.047898 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -66.796 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: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -718.414256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.414256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.414256 (E_RNA) where: Base-Base interactions energy: -486.207 where: short stacking energy: -221.667 Base-Backbone interact. energy: -1.971 local terms energy: -230.236717 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -67.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -738.467981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.467981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.467981 (E_RNA) where: Base-Base interactions energy: -522.945 where: short stacking energy: -225.621 Base-Backbone interact. energy: -0.692 local terms energy: -214.830395 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -57.282 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -695.916440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.916440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.916440 (E_RNA) where: Base-Base interactions energy: -493.522 where: short stacking energy: -205.654 Base-Backbone interact. energy: -1.310 local terms energy: -201.084354 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -57.907 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: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -607.050959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.050959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.050959 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -183.724 Base-Backbone interact. energy: -2.777 local terms energy: -196.663991 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -41.097 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: 450 Temperature: 1.150000 Total energy: -560.671808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.671808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.671808 (E_RNA) where: Base-Base interactions energy: -371.925 where: short stacking energy: -183.232 Base-Backbone interact. energy: -1.545 local terms energy: -187.201569 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -451.224264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.224264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.224264 (E_RNA) where: Base-Base interactions energy: -277.362 where: short stacking energy: -144.309 Base-Backbone interact. energy: -0.097 local terms energy: -173.765066 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -32.225 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: 450 Temperature: 1.250000 Total energy: -505.582102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.582102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.582102 (E_RNA) where: Base-Base interactions energy: -335.239 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.813 local terms energy: -169.530007 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -224.764160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.764160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.764160 (E_RNA) where: Base-Base interactions energy: -89.066 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.451 local terms energy: -135.247081 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -194.341537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.341537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.341537 (E_RNA) where: Base-Base interactions energy: -82.385 where: short stacking energy: -66.757 Base-Backbone interact. energy: -0.849 local terms energy: -111.108258 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -778.180022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.180022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.180022 (E_RNA) where: Base-Base interactions energy: -537.970 where: short stacking energy: -223.920 Base-Backbone interact. energy: -4.554 local terms energy: -235.655960 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -68.912 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: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -735.125335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.125335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.125335 (E_RNA) where: Base-Base interactions energy: -517.510 where: short stacking energy: -213.271 Base-Backbone interact. energy: -2.828 local terms energy: -214.786994 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -55.296 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: 451 Temperature: 1.000000 Total energy: -710.827103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.827103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.827103 (E_RNA) where: Base-Base interactions energy: -470.470 where: short stacking energy: -215.123 Base-Backbone interact. energy: -0.966 local terms energy: -239.391237 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -67.679 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: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -704.037469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.037469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.037469 (E_RNA) where: Base-Base interactions energy: -495.866 where: short stacking energy: -208.721 Base-Backbone interact. energy: -0.531 local terms energy: -207.640479 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -61.455 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: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -619.348433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.348433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.348433 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -197.207 Base-Backbone interact. energy: -0.410 local terms energy: -202.217134 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -56.237 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: 451 Temperature: 1.150000 Total energy: -579.215184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.215184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.215184 (E_RNA) where: Base-Base interactions energy: -373.656 where: short stacking energy: -176.824 Base-Backbone interact. energy: -1.559 local terms energy: -203.999807 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -51.284 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -493.923615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.923615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.923615 (E_RNA) where: Base-Base interactions energy: -316.241 where: short stacking energy: -153.151 Base-Backbone interact. energy: 0.270 local terms energy: -177.952650 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -28.932 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: 451 Temperature: 1.250000 Total energy: -500.782168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.782168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.782168 (E_RNA) where: Base-Base interactions energy: -332.188 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.743 local terms energy: -167.851088 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -270.229270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.229270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.229270 (E_RNA) where: Base-Base interactions energy: -132.007 where: short stacking energy: -94.240 Base-Backbone interact. energy: -1.167 local terms energy: -137.055691 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -18.337 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -210.213927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.213927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.213927 (E_RNA) where: Base-Base interactions energy: -86.424 where: short stacking energy: -63.091 Base-Backbone interact. energy: 2.111 local terms energy: -125.901692 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -5.591 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -778.953501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.953501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.953501 (E_RNA) where: Base-Base interactions energy: -542.448 where: short stacking energy: -230.481 Base-Backbone interact. energy: -3.410 local terms energy: -233.095400 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -72.873 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: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -735.807618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.807618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.807618 (E_RNA) where: Base-Base interactions energy: -520.942 where: short stacking energy: -229.165 Base-Backbone interact. energy: 1.693 local terms energy: -216.558291 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -720.080381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.080381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.080381 (E_RNA) where: Base-Base interactions energy: -493.784 where: short stacking energy: -222.160 Base-Backbone interact. energy: -1.799 local terms energy: -224.496925 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -66.784 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: 452 Temperature: 1.050000 Total energy: -691.018015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.018015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.018015 (E_RNA) where: Base-Base interactions energy: -462.181 where: short stacking energy: -213.472 Base-Backbone interact. energy: -0.440 local terms energy: -228.396835 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -65.522 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -624.229687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.229687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.229687 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -190.524 Base-Backbone interact. energy: -0.394 local terms energy: -197.630680 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -556.932516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.932516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.932516 (E_RNA) where: Base-Base interactions energy: -361.802 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.613 local terms energy: -194.516993 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -47.279 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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -537.032320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.032320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.032320 (E_RNA) where: Base-Base interactions energy: -355.220 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.159 local terms energy: -181.653363 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -40.829 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -405.733707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.733707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.733707 (E_RNA) where: Base-Base interactions energy: -240.078 where: short stacking energy: -125.499 Base-Backbone interact. energy: -1.343 local terms energy: -164.312269 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -229.866183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.866183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.866183 (E_RNA) where: Base-Base interactions energy: -96.434 where: short stacking energy: -54.501 Base-Backbone interact. energy: -0.511 local terms energy: -132.921977 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: 5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -199.705154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.705154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.705154 (E_RNA) where: Base-Base interactions energy: -73.841 where: short stacking energy: -62.752 Base-Backbone interact. energy: -0.295 local terms energy: -125.568790 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -771.610108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.610108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.610108 (E_RNA) where: Base-Base interactions energy: -531.935 where: short stacking energy: -216.754 Base-Backbone interact. energy: -1.058 local terms energy: -238.616921 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -70.760 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: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -729.074237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.074237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.074237 (E_RNA) where: Base-Base interactions energy: -496.159 where: short stacking energy: -220.030 Base-Backbone interact. energy: -1.517 local terms energy: -231.397793 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -69.451 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: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -733.300318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.300318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.300318 (E_RNA) where: Base-Base interactions energy: -524.691 where: short stacking energy: -208.528 Base-Backbone interact. energy: -0.775 local terms energy: -207.834344 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -693.742595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.742595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.742595 (E_RNA) where: Base-Base interactions energy: -466.761 where: short stacking energy: -211.472 Base-Backbone interact. energy: -0.088 local terms energy: -226.893748 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -610.708226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.708226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.708226 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -201.349 Base-Backbone interact. energy: -1.666 local terms energy: -189.113674 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -53.093 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: 453 Temperature: 1.150000 Total energy: -565.653673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.653673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.653673 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -153.544 Base-Backbone interact. energy: -1.992 local terms energy: -188.190715 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -34.044 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: 453 Temperature: 1.200000 Total energy: -517.459103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.459103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.459103 (E_RNA) where: Base-Base interactions energy: -333.936 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.445 local terms energy: -183.077389 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -440.608345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.608345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.608345 (E_RNA) where: Base-Base interactions energy: -287.278 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.045 local terms energy: -153.285329 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -273.207086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.207086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.207086 (E_RNA) where: Base-Base interactions energy: -132.184 where: short stacking energy: -87.693 Base-Backbone interact. energy: -0.640 local terms energy: -140.382665 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: 1.435 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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -190.244843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.244843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.244843 (E_RNA) where: Base-Base interactions energy: -71.644 where: short stacking energy: -66.716 Base-Backbone interact. energy: -2.373 local terms energy: -116.227599 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: 9.921 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: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -770.381149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.381149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.381149 (E_RNA) where: Base-Base interactions energy: -527.421 where: short stacking energy: -224.743 Base-Backbone interact. energy: -2.516 local terms energy: -240.444219 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -71.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -734.798589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.798589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.798589 (E_RNA) where: Base-Base interactions energy: -513.266 where: short stacking energy: -211.350 Base-Backbone interact. energy: 0.352 local terms energy: -221.885539 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -739.421597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.421597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.421597 (E_RNA) where: Base-Base interactions energy: -504.762 where: short stacking energy: -222.835 Base-Backbone interact. energy: -1.896 local terms energy: -232.764097 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -62.963 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -689.260726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.260726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.260726 (E_RNA) where: Base-Base interactions energy: -488.534 where: short stacking energy: -216.362 Base-Backbone interact. energy: 0.715 local terms energy: -201.441119 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -54.985 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: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -610.167594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.167594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.167594 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -184.412 Base-Backbone interact. energy: -1.327 local terms energy: -199.490193 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -559.387872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.387872 (E_RNA) where: Base-Base interactions energy: -370.637 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.533 local terms energy: -188.217834 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -471.628448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.628448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.628448 (E_RNA) where: Base-Base interactions energy: -290.485 where: short stacking energy: -145.498 Base-Backbone interact. energy: 0.208 local terms energy: -181.352037 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -17.827 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: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -494.515653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.515653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.515653 (E_RNA) where: Base-Base interactions energy: -307.016 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.328 local terms energy: -187.171284 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -275.116021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.116021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.116021 (E_RNA) where: Base-Base interactions energy: -159.510 where: short stacking energy: -83.096 Base-Backbone interact. energy: 0.359 local terms energy: -115.964988 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -219.101911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.101911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.101911 (E_RNA) where: Base-Base interactions energy: -101.526 where: short stacking energy: -58.610 Base-Backbone interact. energy: -0.801 local terms energy: -116.774971 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: 2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -757.545495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.545495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.545495 (E_RNA) where: Base-Base interactions energy: -515.835 where: short stacking energy: -218.187 Base-Backbone interact. energy: -1.001 local terms energy: -240.709242 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -750.832244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.832244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.832244 (E_RNA) where: Base-Base interactions energy: -529.937 where: short stacking energy: -224.197 Base-Backbone interact. energy: -1.684 local terms energy: -219.211287 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -60.505 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: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -713.202906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.202906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.202906 (E_RNA) where: Base-Base interactions energy: -488.633 where: short stacking energy: -200.309 Base-Backbone interact. energy: -1.151 local terms energy: -223.418044 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -58.686 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -685.142438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.142438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.142438 (E_RNA) where: Base-Base interactions energy: -462.532 where: short stacking energy: -206.590 Base-Backbone interact. energy: 0.026 local terms energy: -222.636677 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -63.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -601.513974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.513974 (E_RNA) where: Base-Base interactions energy: -407.467 where: short stacking energy: -184.487 Base-Backbone interact. energy: -1.307 local terms energy: -192.740710 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -551.160450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160450 (E_RNA) where: Base-Base interactions energy: -361.885 where: short stacking energy: -161.225 Base-Backbone interact. energy: -1.301 local terms energy: -187.974621 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -423.227899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.227899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.227899 (E_RNA) where: Base-Base interactions energy: -239.357 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.765 local terms energy: -183.106761 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -23.248 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: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -493.039151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.039151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.039151 (E_RNA) where: Base-Base interactions energy: -325.814 where: short stacking energy: -152.350 Base-Backbone interact. energy: -2.344 local terms energy: -164.880644 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -299.600428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.600428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.600428 (E_RNA) where: Base-Base interactions energy: -147.626 where: short stacking energy: -85.837 Base-Backbone interact. energy: -1.029 local terms energy: -150.945596 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -242.156507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.156507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.156507 (E_RNA) where: Base-Base interactions energy: -105.713 where: short stacking energy: -70.293 Base-Backbone interact. energy: -1.767 local terms energy: -134.676010 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -759.147983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.147983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.147983 (E_RNA) where: Base-Base interactions energy: -527.553 where: short stacking energy: -222.970 Base-Backbone interact. energy: -1.265 local terms energy: -230.329954 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -62.053 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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -744.872645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.872645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.872645 (E_RNA) where: Base-Base interactions energy: -524.876 where: short stacking energy: -216.698 Base-Backbone interact. energy: 1.024 local terms energy: -221.020680 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -55.425 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -673.624175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.624175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.624175 (E_RNA) where: Base-Base interactions energy: -468.495 where: short stacking energy: -212.101 Base-Backbone interact. energy: -0.141 local terms energy: -204.988651 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -55.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -706.746114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.746114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.746114 (E_RNA) where: Base-Base interactions energy: -471.458 where: short stacking energy: -200.217 Base-Backbone interact. energy: -0.819 local terms energy: -234.469425 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -573.320358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.320358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320358 (E_RNA) where: Base-Base interactions energy: -370.548 where: short stacking energy: -173.578 Base-Backbone interact. energy: -0.888 local terms energy: -201.883949 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -579.820014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.820014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.820014 (E_RNA) where: Base-Base interactions energy: -391.694 where: short stacking energy: -192.367 Base-Backbone interact. energy: 1.126 local terms energy: -189.252537 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -515.672517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.672517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.672517 (E_RNA) where: Base-Base interactions energy: -337.166 where: short stacking energy: -144.129 Base-Backbone interact. energy: 0.376 local terms energy: -178.882639 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -420.503865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.503865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.503865 (E_RNA) where: Base-Base interactions energy: -267.386 where: short stacking energy: -128.512 Base-Backbone interact. energy: 0.272 local terms energy: -153.389602 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -333.840741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.840741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.840741 (E_RNA) where: Base-Base interactions energy: -189.209 where: short stacking energy: -94.371 Base-Backbone interact. energy: -0.359 local terms energy: -144.272173 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -18.093 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: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -216.530904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.530904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.530904 (E_RNA) where: Base-Base interactions energy: -98.889 where: short stacking energy: -69.482 Base-Backbone interact. energy: -1.079 local terms energy: -116.563633 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -768.758593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.758593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.758593 (E_RNA) where: Base-Base interactions energy: -524.238 where: short stacking energy: -223.437 Base-Backbone interact. energy: -2.474 local terms energy: -242.046478 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -70.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -762.315555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.315555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.315555 (E_RNA) where: Base-Base interactions energy: -535.761 where: short stacking energy: -223.613 Base-Backbone interact. energy: -1.655 local terms energy: -224.899132 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -57.070 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -677.105817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.105817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.105817 (E_RNA) where: Base-Base interactions energy: -463.327 where: short stacking energy: -207.586 Base-Backbone interact. energy: -0.321 local terms energy: -213.457188 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -703.185145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.185145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.185145 (E_RNA) where: Base-Base interactions energy: -495.162 where: short stacking energy: -222.868 Base-Backbone interact. energy: 0.246 local terms energy: -208.269590 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -63.339 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: 457 Temperature: 1.100000 Total energy: -570.551466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.551466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551466 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -164.423 Base-Backbone interact. energy: 0.082 local terms energy: -196.156263 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -551.188626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.188626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.188626 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.763 local terms energy: -194.862893 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -556.959292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.959292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.959292 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -172.860 Base-Backbone interact. energy: -1.310 local terms energy: -190.084327 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -429.834892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.834892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.834892 (E_RNA) where: Base-Base interactions energy: -285.093 where: short stacking energy: -133.933 Base-Backbone interact. energy: -1.921 local terms energy: -142.820583 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -315.125779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.125779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.125779 (E_RNA) where: Base-Base interactions energy: -181.152 where: short stacking energy: -95.372 Base-Backbone interact. energy: -0.425 local terms energy: -133.548474 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -207.562238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.562238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.562238 (E_RNA) where: Base-Base interactions energy: -82.467 where: short stacking energy: -63.542 Base-Backbone interact. energy: -0.869 local terms energy: -124.226529 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: 4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -779.408911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.408911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.408911 (E_RNA) where: Base-Base interactions energy: -539.439 where: short stacking energy: -221.851 Base-Backbone interact. energy: -0.166 local terms energy: -239.804180 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -70.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -750.495807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.495807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.495807 (E_RNA) where: Base-Base interactions energy: -516.548 where: short stacking energy: -231.844 Base-Backbone interact. energy: -1.251 local terms energy: -232.696191 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -63.910 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -716.181547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.181547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.181547 (E_RNA) where: Base-Base interactions energy: -488.401 where: short stacking energy: -216.745 Base-Backbone interact. energy: 1.293 local terms energy: -229.074152 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -63.870 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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -675.652200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.652200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.652200 (E_RNA) where: Base-Base interactions energy: -447.844 where: short stacking energy: -197.532 Base-Backbone interact. energy: -1.494 local terms energy: -226.314189 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -63.414 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: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -565.103434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.103434 (E_RNA) where: Base-Base interactions energy: -380.559 where: short stacking energy: -174.423 Base-Backbone interact. energy: -1.055 local terms energy: -183.490011 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -567.699378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699378 (E_RNA) where: Base-Base interactions energy: -374.120 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.322 local terms energy: -193.257027 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -550.982783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.982783 (E_RNA) where: Base-Base interactions energy: -366.116 where: short stacking energy: -159.181 Base-Backbone interact. energy: 0.399 local terms energy: -185.266213 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -456.569626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.569626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.569626 (E_RNA) where: Base-Base interactions energy: -273.476 where: short stacking energy: -120.275 Base-Backbone interact. energy: -1.468 local terms energy: -181.626243 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -34.117 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: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -318.516329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.516329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.516329 (E_RNA) where: Base-Base interactions energy: -183.932 where: short stacking energy: -83.863 Base-Backbone interact. energy: 0.454 local terms energy: -135.038698 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -214.282102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.282102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.282102 (E_RNA) where: Base-Base interactions energy: -77.260 where: short stacking energy: -75.113 Base-Backbone interact. energy: -0.529 local terms energy: -136.493312 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -2.566 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: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -783.131125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.131125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.131125 (E_RNA) where: Base-Base interactions energy: -543.921 where: short stacking energy: -213.356 Base-Backbone interact. energy: -0.802 local terms energy: -238.408030 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -765.966164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.966164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.966164 (E_RNA) where: Base-Base interactions energy: -541.750 where: short stacking energy: -218.296 Base-Backbone interact. energy: -0.515 local terms energy: -223.700969 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -60.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -715.307750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.307750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.307750 (E_RNA) where: Base-Base interactions energy: -478.104 where: short stacking energy: -203.426 Base-Backbone interact. energy: -0.668 local terms energy: -236.535519 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -64.804 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: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -683.406801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.406801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.406801 (E_RNA) where: Base-Base interactions energy: -467.701 where: short stacking energy: -201.770 Base-Backbone interact. energy: -0.296 local terms energy: -215.409359 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -56.435 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -578.479520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.479520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.479520 (E_RNA) where: Base-Base interactions energy: -379.364 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.260 local terms energy: -198.855446 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -586.409300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.409300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.409300 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -175.184 Base-Backbone interact. energy: -0.213 local terms energy: -202.909834 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -51.822 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: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -552.242280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.242280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242280 (E_RNA) where: Base-Base interactions energy: -374.011 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.579 local terms energy: -177.652394 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -40.820 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: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -450.353891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.353891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.353891 (E_RNA) where: Base-Base interactions energy: -278.988 where: short stacking energy: -127.076 Base-Backbone interact. energy: 4.115 local terms energy: -175.481130 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -276.973975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.973975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.973975 (E_RNA) where: Base-Base interactions energy: -140.759 where: short stacking energy: -86.459 Base-Backbone interact. energy: -1.093 local terms energy: -135.122130 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -205.716802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.716802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.716802 (E_RNA) where: Base-Base interactions energy: -78.235 where: short stacking energy: -65.237 Base-Backbone interact. energy: -1.392 local terms energy: -126.089028 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -19.359 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -788.313927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.313927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.313927 (E_RNA) where: Base-Base interactions energy: -548.880 where: short stacking energy: -228.588 Base-Backbone interact. energy: -0.594 local terms energy: -238.840097 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -74.125 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -750.839397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.839397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.839397 (E_RNA) where: Base-Base interactions energy: -519.138 where: short stacking energy: -226.410 Base-Backbone interact. energy: -2.577 local terms energy: -229.124998 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -732.935029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.935029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.935029 (E_RNA) where: Base-Base interactions energy: -505.626 where: short stacking energy: -221.287 Base-Backbone interact. energy: -0.397 local terms energy: -226.911470 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -656.314961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.314961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.314961 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -191.793 Base-Backbone interact. energy: -0.520 local terms energy: -207.977885 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -615.648180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.648180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.648180 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -186.846 Base-Backbone interact. energy: -0.451 local terms energy: -204.359125 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -53.504 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -566.776894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776894 (E_RNA) where: Base-Base interactions energy: -375.228 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.384 local terms energy: -191.164977 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -555.889052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.889052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.889052 (E_RNA) where: Base-Base interactions energy: -359.649 where: short stacking energy: -147.230 Base-Backbone interact. energy: -1.690 local terms energy: -194.550097 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -39.819 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: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -408.758158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.758158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.758158 (E_RNA) where: Base-Base interactions energy: -249.566 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.549 local terms energy: -158.642794 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -251.436750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.436750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.436750 (E_RNA) where: Base-Base interactions energy: -124.818 where: short stacking energy: -64.673 Base-Backbone interact. energy: 1.165 local terms energy: -127.783845 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: 1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -201.067232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.067232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.067232 (E_RNA) where: Base-Base interactions energy: -82.605 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.520 local terms energy: -117.942143 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: 3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -752.967299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.967299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.967299 (E_RNA) where: Base-Base interactions energy: -515.629 where: short stacking energy: -219.939 Base-Backbone interact. energy: -0.810 local terms energy: -236.528932 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -66.568 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: 461 Temperature: 0.950000 Total energy: -736.161080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.161080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.161080 (E_RNA) where: Base-Base interactions energy: -490.470 where: short stacking energy: -211.177 Base-Backbone interact. energy: -0.735 local terms energy: -244.956428 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -70.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -744.380617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.380617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.380617 (E_RNA) where: Base-Base interactions energy: -522.566 where: short stacking energy: -219.734 Base-Backbone interact. energy: -0.007 local terms energy: -221.806755 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -61.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -636.760339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.760339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.760339 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -206.826 Base-Backbone interact. energy: 3.937 local terms energy: -204.924272 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -54.037 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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -659.983376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.983376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.983376 (E_RNA) where: Base-Base interactions energy: -461.468 where: short stacking energy: -209.762 Base-Backbone interact. energy: -1.895 local terms energy: -196.620855 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -57.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -530.776399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.776399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.776399 (E_RNA) where: Base-Base interactions energy: -337.691 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.028 local terms energy: -193.057846 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -536.571075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.571075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.571075 (E_RNA) where: Base-Base interactions energy: -355.498 where: short stacking energy: -160.253 Base-Backbone interact. energy: -1.663 local terms energy: -179.410068 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -440.317108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.317108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.317108 (E_RNA) where: Base-Base interactions energy: -285.399 where: short stacking energy: -134.432 Base-Backbone interact. energy: -0.937 local terms energy: -153.981470 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -33.610 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: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -269.618657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.618657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.618657 (E_RNA) where: Base-Base interactions energy: -116.721 where: short stacking energy: -84.443 Base-Backbone interact. energy: -0.670 local terms energy: -152.228583 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -12.791 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -194.490869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.490869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.490869 (E_RNA) where: Base-Base interactions energy: -88.628 where: short stacking energy: -69.417 Base-Backbone interact. energy: -0.277 local terms energy: -105.585472 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -773.813036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.813036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.813036 (E_RNA) where: Base-Base interactions energy: -531.142 where: short stacking energy: -220.003 Base-Backbone interact. energy: 0.065 local terms energy: -242.736793 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -67.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -744.756535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.756535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.756535 (E_RNA) where: Base-Base interactions energy: -508.328 where: short stacking energy: -220.109 Base-Backbone interact. energy: -0.702 local terms energy: -235.726501 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -729.932006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.932006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.932006 (E_RNA) where: Base-Base interactions energy: -524.333 where: short stacking energy: -203.836 Base-Backbone interact. energy: -2.012 local terms energy: -203.587515 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -646.473414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.473414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.473414 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -184.067 Base-Backbone interact. energy: 0.012 local terms energy: -225.704256 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -659.180982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.180982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.180982 (E_RNA) where: Base-Base interactions energy: -443.005 where: short stacking energy: -200.323 Base-Backbone interact. energy: -0.340 local terms energy: -215.836059 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -64.079 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: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -533.935816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.935816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.935816 (E_RNA) where: Base-Base interactions energy: -358.842 where: short stacking energy: -163.309 Base-Backbone interact. energy: 1.860 local terms energy: -176.953456 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -43.570 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: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -530.317867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.317867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.317867 (E_RNA) where: Base-Base interactions energy: -350.850 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.526 local terms energy: -178.942451 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -31.623 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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -423.018547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.018547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.018547 (E_RNA) where: Base-Base interactions energy: -267.376 where: short stacking energy: -112.825 Base-Backbone interact. energy: 0.803 local terms energy: -156.445904 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -17.756 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -271.279180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.279180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.279180 (E_RNA) where: Base-Base interactions energy: -139.560 where: short stacking energy: -75.978 Base-Backbone interact. energy: -0.005 local terms energy: -131.714229 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -199.787060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.787060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.787060 (E_RNA) where: Base-Base interactions energy: -77.532 where: short stacking energy: -77.586 Base-Backbone interact. energy: -0.842 local terms energy: -121.412809 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -754.589651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.589651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.589651 (E_RNA) where: Base-Base interactions energy: -524.717 where: short stacking energy: -224.604 Base-Backbone interact. energy: -0.944 local terms energy: -228.928231 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -758.546117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.546117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.546117 (E_RNA) where: Base-Base interactions energy: -534.597 where: short stacking energy: -203.445 Base-Backbone interact. energy: -2.458 local terms energy: -221.491250 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -53.734 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: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -711.984053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.984053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.984053 (E_RNA) where: Base-Base interactions energy: -480.264 where: short stacking energy: -206.713 Base-Backbone interact. energy: -1.808 local terms energy: -229.912332 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -62.562 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: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -687.006198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.006198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.006198 (E_RNA) where: Base-Base interactions energy: -451.593 where: short stacking energy: -196.630 Base-Backbone interact. energy: -0.145 local terms energy: -235.268105 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -61.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -639.879907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.879907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.879907 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -193.444 Base-Backbone interact. energy: 0.185 local terms energy: -207.669837 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -541.468338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.468338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.468338 (E_RNA) where: Base-Base interactions energy: -353.389 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.567 local terms energy: -187.512462 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -506.850992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.850992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.850992 (E_RNA) where: Base-Base interactions energy: -340.933 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.538 local terms energy: -165.380185 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -422.779851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.779851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.779851 (E_RNA) where: Base-Base interactions energy: -265.155 where: short stacking energy: -123.569 Base-Backbone interact. energy: -0.204 local terms energy: -157.421274 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -300.597127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.597127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.597127 (E_RNA) where: Base-Base interactions energy: -155.370 where: short stacking energy: -90.377 Base-Backbone interact. energy: -0.635 local terms energy: -144.592853 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -218.030336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.030336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.030336 (E_RNA) where: Base-Base interactions energy: -80.093 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.466 local terms energy: -137.471697 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -12.149 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: 464 Temperature: 0.900000 Total energy: -762.941366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.941366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.941366 (E_RNA) where: Base-Base interactions energy: -527.107 where: short stacking energy: -224.212 Base-Backbone interact. energy: 0.065 local terms energy: -235.899726 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -65.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -734.275417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.275417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.275417 (E_RNA) where: Base-Base interactions energy: -528.564 where: short stacking energy: -215.307 Base-Backbone interact. energy: -2.007 local terms energy: -203.704366 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -713.046988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.046988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.046988 (E_RNA) where: Base-Base interactions energy: -499.801 where: short stacking energy: -201.797 Base-Backbone interact. energy: -0.264 local terms energy: -212.981629 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -711.474100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.474100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.474100 (E_RNA) where: Base-Base interactions energy: -478.329 where: short stacking energy: -221.929 Base-Backbone interact. energy: -0.142 local terms energy: -233.003443 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -560.092795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.092795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.092795 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -173.031 Base-Backbone interact. energy: -1.001 local terms energy: -193.017355 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -617.650744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.650744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.650744 (E_RNA) where: Base-Base interactions energy: -418.575 where: short stacking energy: -193.184 Base-Backbone interact. energy: -0.453 local terms energy: -198.622879 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -509.309087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.309087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.309087 (E_RNA) where: Base-Base interactions energy: -330.478 where: short stacking energy: -157.427 Base-Backbone interact. energy: 0.984 local terms energy: -179.815120 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -43.490 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: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -426.702863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.702863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.702863 (E_RNA) where: Base-Base interactions energy: -251.477 where: short stacking energy: -110.715 Base-Backbone interact. energy: 0.289 local terms energy: -175.514793 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -26.936 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: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -290.835694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.835694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.835694 (E_RNA) where: Base-Base interactions energy: -142.101 where: short stacking energy: -84.682 Base-Backbone interact. energy: 1.725 local terms energy: -150.459424 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -13.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -198.802453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.802453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.802453 (E_RNA) where: Base-Base interactions energy: -62.731 where: short stacking energy: -38.840 Base-Backbone interact. energy: 0.792 local terms energy: -136.863608 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: 8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -760.494914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.494914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.494914 (E_RNA) where: Base-Base interactions energy: -527.452 where: short stacking energy: -232.598 Base-Backbone interact. energy: -1.847 local terms energy: -231.195587 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -736.321662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.321662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.321662 (E_RNA) where: Base-Base interactions energy: -518.001 where: short stacking energy: -213.633 Base-Backbone interact. energy: 0.118 local terms energy: -218.438681 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -709.808691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.808691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.808691 (E_RNA) where: Base-Base interactions energy: -480.406 where: short stacking energy: -201.694 Base-Backbone interact. energy: -0.661 local terms energy: -228.742349 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -64.098 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: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -729.047153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.047153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.047153 (E_RNA) where: Base-Base interactions energy: -494.955 where: short stacking energy: -227.004 Base-Backbone interact. energy: -1.159 local terms energy: -232.933290 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -65.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -552.124818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.124818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.124818 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -167.575 Base-Backbone interact. energy: -1.500 local terms energy: -168.573969 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -36.889 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: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -619.028909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.028909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.028909 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -195.551 Base-Backbone interact. energy: -0.115 local terms energy: -198.008791 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -549.500905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.500905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500905 (E_RNA) where: Base-Base interactions energy: -345.649 where: short stacking energy: -166.492 Base-Backbone interact. energy: -1.844 local terms energy: -202.008030 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -420.061580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.061580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.061580 (E_RNA) where: Base-Base interactions energy: -260.325 where: short stacking energy: -133.758 Base-Backbone interact. energy: 1.996 local terms energy: -161.732518 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -24.536 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: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -268.061252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.061252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.061252 (E_RNA) where: Base-Base interactions energy: -151.706 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.555 local terms energy: -115.800728 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -194.248804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.248804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.248804 (E_RNA) where: Base-Base interactions energy: -87.134 where: short stacking energy: -68.492 Base-Backbone interact. energy: -0.494 local terms energy: -106.621033 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -2.896 tors. eta vs tors. theta energy: 5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -774.343837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.343837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.343837 (E_RNA) where: Base-Base interactions energy: -538.602 where: short stacking energy: -228.779 Base-Backbone interact. energy: -1.131 local terms energy: -234.610822 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -762.774502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.774502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.774502 (E_RNA) where: Base-Base interactions energy: -538.556 where: short stacking energy: -224.183 Base-Backbone interact. energy: -2.697 local terms energy: -221.521883 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -61.357 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -708.200922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.200922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.200922 (E_RNA) where: Base-Base interactions energy: -473.036 where: short stacking energy: -206.847 Base-Backbone interact. energy: -0.237 local terms energy: -234.927974 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -692.138405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.138405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.138405 (E_RNA) where: Base-Base interactions energy: -478.047 where: short stacking energy: -208.257 Base-Backbone interact. energy: -0.894 local terms energy: -213.196794 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -646.490030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.490030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.490030 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -195.038 Base-Backbone interact. energy: -0.150 local terms energy: -209.087127 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -55.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -534.208474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.208474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.208474 (E_RNA) where: Base-Base interactions energy: -360.225 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.739 local terms energy: -173.244403 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -482.968892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.968892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.968892 (E_RNA) where: Base-Base interactions energy: -311.694 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.125 local terms energy: -171.150104 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -36.933 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: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -466.317474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.317474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.317474 (E_RNA) where: Base-Base interactions energy: -304.197 where: short stacking energy: -148.321 Base-Backbone interact. energy: -1.472 local terms energy: -160.648783 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -277.841327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.841327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.841327 (E_RNA) where: Base-Base interactions energy: -152.389 where: short stacking energy: -81.791 Base-Backbone interact. energy: -1.523 local terms energy: -123.929322 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -228.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.237764 (E_RNA) where: Base-Base interactions energy: -105.897 where: short stacking energy: -64.621 Base-Backbone interact. energy: 1.603 local terms energy: -123.943974 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.712 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: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -765.949362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.949362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.949362 (E_RNA) where: Base-Base interactions energy: -524.662 where: short stacking energy: -220.250 Base-Backbone interact. energy: -0.843 local terms energy: -240.444134 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -65.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -760.333356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.333356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.333356 (E_RNA) where: Base-Base interactions energy: -530.027 where: short stacking energy: -220.536 Base-Backbone interact. energy: -1.669 local terms energy: -228.637832 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -57.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -699.453842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.453842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.453842 (E_RNA) where: Base-Base interactions energy: -475.505 where: short stacking energy: -212.285 Base-Backbone interact. energy: -0.923 local terms energy: -223.026372 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -691.568737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.568737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.568737 (E_RNA) where: Base-Base interactions energy: -472.422 where: short stacking energy: -197.411 Base-Backbone interact. energy: -1.126 local terms energy: -218.021376 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -653.872238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.872238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.872238 (E_RNA) where: Base-Base interactions energy: -432.413 where: short stacking energy: -208.614 Base-Backbone interact. energy: 0.053 local terms energy: -221.512340 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -62.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -552.473965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.473965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473965 (E_RNA) where: Base-Base interactions energy: -359.807 where: short stacking energy: -177.389 Base-Backbone interact. energy: -1.873 local terms energy: -190.793280 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -45.895 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: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -466.131361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.131361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.131361 (E_RNA) where: Base-Base interactions energy: -319.508 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.189 local terms energy: -146.434452 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -440.553558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.553558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.553558 (E_RNA) where: Base-Base interactions energy: -266.185 where: short stacking energy: -115.219 Base-Backbone interact. energy: 0.336 local terms energy: -174.704890 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -263.868506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.868506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.868506 (E_RNA) where: Base-Base interactions energy: -120.567 where: short stacking energy: -69.518 Base-Backbone interact. energy: -1.014 local terms energy: -142.287690 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -13.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -228.209762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.209762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.209762 (E_RNA) where: Base-Base interactions energy: -91.196 where: short stacking energy: -52.312 Base-Backbone interact. energy: 1.419 local terms energy: -138.432574 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: 1.994 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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -768.926273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.926273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.926273 (E_RNA) where: Base-Base interactions energy: -543.705 where: short stacking energy: -227.820 Base-Backbone interact. energy: -2.144 local terms energy: -223.076709 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -57.569 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: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -759.321099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.321099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.321099 (E_RNA) where: Base-Base interactions energy: -532.782 where: short stacking energy: -206.232 Base-Backbone interact. energy: -1.718 local terms energy: -224.821802 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -60.500 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: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -704.935585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.935585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.935585 (E_RNA) where: Base-Base interactions energy: -481.509 where: short stacking energy: -204.601 Base-Backbone interact. energy: -0.358 local terms energy: -223.069082 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -712.286190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.286190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.286190 (E_RNA) where: Base-Base interactions energy: -478.087 where: short stacking energy: -210.658 Base-Backbone interact. energy: -0.198 local terms energy: -234.001565 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -668.577512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.577512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.577512 (E_RNA) where: Base-Base interactions energy: -454.290 where: short stacking energy: -208.239 Base-Backbone interact. energy: 0.955 local terms energy: -215.242500 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -531.473444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.473444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.473444 (E_RNA) where: Base-Base interactions energy: -351.765 where: short stacking energy: -154.214 Base-Backbone interact. energy: -1.448 local terms energy: -178.260103 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -470.921534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.921534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.921534 (E_RNA) where: Base-Base interactions energy: -299.939 where: short stacking energy: -143.375 Base-Backbone interact. energy: 1.208 local terms energy: -172.191232 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -383.359228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.359228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.359228 (E_RNA) where: Base-Base interactions energy: -224.727 where: short stacking energy: -118.604 Base-Backbone interact. energy: -0.211 local terms energy: -158.420807 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -22.076 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -195.325728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.325728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.325728 (E_RNA) where: Base-Base interactions energy: -67.234 where: short stacking energy: -65.212 Base-Backbone interact. energy: -1.590 local terms energy: -126.501340 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: 10.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -241.531719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.531719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.531719 (E_RNA) where: Base-Base interactions energy: -100.357 where: short stacking energy: -76.723 Base-Backbone interact. energy: -0.583 local terms energy: -140.591106 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -769.320594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.320594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.320594 (E_RNA) where: Base-Base interactions energy: -538.276 where: short stacking energy: -223.867 Base-Backbone interact. energy: -0.429 local terms energy: -230.615522 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -63.480 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -761.412136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.412136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.412136 (E_RNA) where: Base-Base interactions energy: -530.604 where: short stacking energy: -225.392 Base-Backbone interact. energy: -3.114 local terms energy: -227.694544 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -63.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -710.032219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.032219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.032219 (E_RNA) where: Base-Base interactions energy: -480.887 where: short stacking energy: -204.869 Base-Backbone interact. energy: -1.250 local terms energy: -227.895013 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -66.784 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -688.759452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.759452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.759452 (E_RNA) where: Base-Base interactions energy: -458.609 where: short stacking energy: -201.313 Base-Backbone interact. energy: -0.313 local terms energy: -229.836844 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -657.060073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.060073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.060073 (E_RNA) where: Base-Base interactions energy: -448.227 where: short stacking energy: -201.308 Base-Backbone interact. energy: -0.524 local terms energy: -208.309232 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -64.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -563.719970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.719970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719970 (E_RNA) where: Base-Base interactions energy: -392.849 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.422 local terms energy: -170.448291 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -463.050069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.050069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.050069 (E_RNA) where: Base-Base interactions energy: -280.500 where: short stacking energy: -120.178 Base-Backbone interact. energy: -0.849 local terms energy: -181.700905 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -450.057335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.057335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.057335 (E_RNA) where: Base-Base interactions energy: -296.241 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.731 local terms energy: -153.085952 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -23.442 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: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -213.172037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.172037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.172037 (E_RNA) where: Base-Base interactions energy: -82.196 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.637 local terms energy: -130.339309 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -31.410 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: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -202.418198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.418198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.418198 (E_RNA) where: Base-Base interactions energy: -74.902 where: short stacking energy: -60.284 Base-Backbone interact. energy: 0.307 local terms energy: -127.823755 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -760.819805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.819805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.819805 (E_RNA) where: Base-Base interactions energy: -540.517 where: short stacking energy: -225.798 Base-Backbone interact. energy: -2.722 local terms energy: -217.581269 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -747.512230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.512230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.512230 (E_RNA) where: Base-Base interactions energy: -516.056 where: short stacking energy: -222.355 Base-Backbone interact. energy: -3.523 local terms energy: -227.933167 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -64.137 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: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -707.637224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.637224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.637224 (E_RNA) where: Base-Base interactions energy: -476.967 where: short stacking energy: -219.303 Base-Backbone interact. energy: -2.253 local terms energy: -228.417499 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -705.335901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.335901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.335901 (E_RNA) where: Base-Base interactions energy: -477.168 where: short stacking energy: -217.089 Base-Backbone interact. energy: -0.548 local terms energy: -227.619373 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -61.852 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: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -660.767764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.767764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.767764 (E_RNA) where: Base-Base interactions energy: -441.480 where: short stacking energy: -201.476 Base-Backbone interact. energy: -0.656 local terms energy: -218.631873 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -63.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -550.341348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.341348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.341348 (E_RNA) where: Base-Base interactions energy: -369.258 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.710 local terms energy: -180.373030 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -38.022 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: 470 Temperature: 1.200000 Total energy: -475.309105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.309105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.309105 (E_RNA) where: Base-Base interactions energy: -316.814 where: short stacking energy: -141.251 Base-Backbone interact. energy: 0.664 local terms energy: -159.159818 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -432.355267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.355267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.355267 (E_RNA) where: Base-Base interactions energy: -269.976 where: short stacking energy: -119.622 Base-Backbone interact. energy: 2.046 local terms energy: -164.425334 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -19.157 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: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -205.215876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.215876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.215876 (E_RNA) where: Base-Base interactions energy: -75.272 where: short stacking energy: -65.343 Base-Backbone interact. energy: -0.080 local terms energy: -129.864575 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.269 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: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -196.846554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.846554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.846554 (E_RNA) where: Base-Base interactions energy: -75.369 where: short stacking energy: -58.211 Base-Backbone interact. energy: 2.547 local terms energy: -124.023772 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: 8.259 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: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -744.084290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.084290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.084290 (E_RNA) where: Base-Base interactions energy: -514.096 where: short stacking energy: -222.226 Base-Backbone interact. energy: -0.978 local terms energy: -229.009380 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -754.706316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.706316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.706316 (E_RNA) where: Base-Base interactions energy: -510.237 where: short stacking energy: -216.500 Base-Backbone interact. energy: -2.675 local terms energy: -241.793685 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -712.147359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.147359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.147359 (E_RNA) where: Base-Base interactions energy: -483.006 where: short stacking energy: -220.302 Base-Backbone interact. energy: -0.046 local terms energy: -229.095363 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -65.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -682.566323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.566323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.566323 (E_RNA) where: Base-Base interactions energy: -467.280 where: short stacking energy: -209.000 Base-Backbone interact. energy: -0.356 local terms energy: -214.930234 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -63.178 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -676.628807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.628807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.628807 (E_RNA) where: Base-Base interactions energy: -470.147 where: short stacking energy: -211.635 Base-Backbone interact. energy: -1.207 local terms energy: -205.274609 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -65.833 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: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -533.319825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.319825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.319825 (E_RNA) where: Base-Base interactions energy: -347.621 where: short stacking energy: -155.960 Base-Backbone interact. energy: -1.021 local terms energy: -184.677231 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -497.303721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.303721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.303721 (E_RNA) where: Base-Base interactions energy: -308.746 where: short stacking energy: -158.394 Base-Backbone interact. energy: 0.197 local terms energy: -188.755367 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -433.015824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.015824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.015824 (E_RNA) where: Base-Base interactions energy: -277.630 where: short stacking energy: -118.774 Base-Backbone interact. energy: -2.156 local terms energy: -153.229854 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -213.201831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.201831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.201831 (E_RNA) where: Base-Base interactions energy: -85.458 where: short stacking energy: -63.723 Base-Backbone interact. energy: -1.430 local terms energy: -126.314248 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -206.348816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.348816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.348816 (E_RNA) where: Base-Base interactions energy: -73.509 where: short stacking energy: -63.448 Base-Backbone interact. energy: -0.570 local terms energy: -132.269985 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -757.092085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.092085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.092085 (E_RNA) where: Base-Base interactions energy: -522.606 where: short stacking energy: -218.871 Base-Backbone interact. energy: -2.255 local terms energy: -232.230585 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -62.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -727.961487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.961487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.961487 (E_RNA) where: Base-Base interactions energy: -500.655 where: short stacking energy: -212.235 Base-Backbone interact. energy: -0.744 local terms energy: -226.562645 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -725.543667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.543667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.543667 (E_RNA) where: Base-Base interactions energy: -490.341 where: short stacking energy: -225.847 Base-Backbone interact. energy: -0.194 local terms energy: -235.008950 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -676.179636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.179636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.179636 (E_RNA) where: Base-Base interactions energy: -451.428 where: short stacking energy: -218.858 Base-Backbone interact. energy: 0.045 local terms energy: -224.797144 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -68.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -684.521243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.521243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.521243 (E_RNA) where: Base-Base interactions energy: -463.458 where: short stacking energy: -200.810 Base-Backbone interact. energy: -1.502 local terms energy: -219.561241 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -57.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -554.081139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.081139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.081139 (E_RNA) where: Base-Base interactions energy: -370.792 where: short stacking energy: -159.086 Base-Backbone interact. energy: 0.620 local terms energy: -183.909065 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -526.033603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.033603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.033603 (E_RNA) where: Base-Base interactions energy: -355.062 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.748 local terms energy: -170.223292 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -18.953 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -440.217716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.217716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.217716 (E_RNA) where: Base-Base interactions energy: -283.371 where: short stacking energy: -126.335 Base-Backbone interact. energy: -1.271 local terms energy: -155.575951 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -31.756 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: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -213.838818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.838818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.838818 (E_RNA) where: Base-Base interactions energy: -79.633 where: short stacking energy: -63.522 Base-Backbone interact. energy: 1.265 local terms energy: -135.471122 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: 2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -218.688013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.688013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.688013 (E_RNA) where: Base-Base interactions energy: -97.453 where: short stacking energy: -60.881 Base-Backbone interact. energy: -0.650 local terms energy: -120.584928 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: 7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -779.223522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.223522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.223522 (E_RNA) where: Base-Base interactions energy: -541.860 where: short stacking energy: -219.250 Base-Backbone interact. energy: -1.338 local terms energy: -236.026048 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -67.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -758.041668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.041668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.041668 (E_RNA) where: Base-Base interactions energy: -530.723 where: short stacking energy: -204.536 Base-Backbone interact. energy: -3.006 local terms energy: -224.312749 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -705.115097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.115097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.115097 (E_RNA) where: Base-Base interactions energy: -480.077 where: short stacking energy: -210.761 Base-Backbone interact. energy: -0.685 local terms energy: -224.352819 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -62.583 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: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -689.220515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.220515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.220515 (E_RNA) where: Base-Base interactions energy: -479.218 where: short stacking energy: -218.816 Base-Backbone interact. energy: -0.852 local terms energy: -209.150952 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -60.398 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: 473 Temperature: 1.100000 Total energy: -668.166043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.166043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.166043 (E_RNA) where: Base-Base interactions energy: -452.262 where: short stacking energy: -209.463 Base-Backbone interact. energy: -0.188 local terms energy: -215.715954 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -555.139326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.139326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.139326 (E_RNA) where: Base-Base interactions energy: -360.326 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.616 local terms energy: -194.196743 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -512.000422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.000422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.000422 (E_RNA) where: Base-Base interactions energy: -342.577 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.920 local terms energy: -168.503405 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -424.178029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.178029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.178029 (E_RNA) where: Base-Base interactions energy: -262.273 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.536 local terms energy: -161.369816 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -36.726 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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -208.660340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.660340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.660340 (E_RNA) where: Base-Base interactions energy: -66.731 where: short stacking energy: -57.089 Base-Backbone interact. energy: -1.855 local terms energy: -140.073988 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -244.856933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.856933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.856933 (E_RNA) where: Base-Base interactions energy: -119.115 where: short stacking energy: -68.412 Base-Backbone interact. energy: 1.127 local terms energy: -126.869620 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -19.940 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: 474 Temperature: 0.900000 Total energy: -766.421161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.421161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.421161 (E_RNA) where: Base-Base interactions energy: -538.671 where: short stacking energy: -226.093 Base-Backbone interact. energy: -1.587 local terms energy: -226.163082 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -749.074182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.074182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.074182 (E_RNA) where: Base-Base interactions energy: -530.251 where: short stacking energy: -210.652 Base-Backbone interact. energy: 1.056 local terms energy: -219.879077 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -52.608 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: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -716.028873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.028873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.028873 (E_RNA) where: Base-Base interactions energy: -483.973 where: short stacking energy: -221.866 Base-Backbone interact. energy: -0.297 local terms energy: -231.759099 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -691.116591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.116591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.116591 (E_RNA) where: Base-Base interactions energy: -467.849 where: short stacking energy: -198.598 Base-Backbone interact. energy: -0.463 local terms energy: -222.804979 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -672.894498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.894498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.894498 (E_RNA) where: Base-Base interactions energy: -446.690 where: short stacking energy: -222.202 Base-Backbone interact. energy: -0.061 local terms energy: -226.143231 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -67.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -513.915516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.915516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915516 (E_RNA) where: Base-Base interactions energy: -330.972 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.435 local terms energy: -182.508266 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -552.345866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.345866 (E_RNA) where: Base-Base interactions energy: -370.490 where: short stacking energy: -168.098 Base-Backbone interact. energy: 1.229 local terms energy: -183.084606 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.919 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -441.636328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.636328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.636328 (E_RNA) where: Base-Base interactions energy: -275.695 where: short stacking energy: -132.395 Base-Backbone interact. energy: -1.032 local terms energy: -164.909384 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -28.144 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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -256.182609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.182609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.182609 (E_RNA) where: Base-Base interactions energy: -110.776 where: short stacking energy: -79.330 Base-Backbone interact. energy: 0.274 local terms energy: -145.680473 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -184.850524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850524 (E_RNA) where: Base-Base interactions energy: -71.956 where: short stacking energy: -60.496 Base-Backbone interact. energy: -0.843 local terms energy: -112.051751 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: 3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -769.317769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.317769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.317769 (E_RNA) where: Base-Base interactions energy: -526.708 where: short stacking energy: -219.330 Base-Backbone interact. energy: -2.626 local terms energy: -239.983694 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -60.366 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -757.337665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.337665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.337665 (E_RNA) where: Base-Base interactions energy: -526.132 where: short stacking energy: -235.858 Base-Backbone interact. energy: -2.348 local terms energy: -228.857482 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -717.110355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.110355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.110355 (E_RNA) where: Base-Base interactions energy: -488.095 where: short stacking energy: -222.121 Base-Backbone interact. energy: -1.623 local terms energy: -227.392792 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -65.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -674.891526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.891526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.891526 (E_RNA) where: Base-Base interactions energy: -444.035 where: short stacking energy: -205.348 Base-Backbone interact. energy: -0.468 local terms energy: -230.388014 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -679.528052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.528052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.528052 (E_RNA) where: Base-Base interactions energy: -465.490 where: short stacking energy: -196.028 Base-Backbone interact. energy: -2.363 local terms energy: -211.675693 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -59.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -561.821662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.821662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.821662 (E_RNA) where: Base-Base interactions energy: -394.960 where: short stacking energy: -173.868 Base-Backbone interact. energy: 3.125 local terms energy: -169.986881 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -503.071537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.071537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.071537 (E_RNA) where: Base-Base interactions energy: -315.963 where: short stacking energy: -137.918 Base-Backbone interact. energy: -1.864 local terms energy: -185.244352 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -486.620609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.620609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.620609 (E_RNA) where: Base-Base interactions energy: -318.865 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.084 local terms energy: -167.671589 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -298.874764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.874764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.874764 (E_RNA) where: Base-Base interactions energy: -165.332 where: short stacking energy: -81.507 Base-Backbone interact. energy: 1.045 local terms energy: -134.587751 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -190.412095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.412095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.412095 (E_RNA) where: Base-Base interactions energy: -59.756 where: short stacking energy: -49.835 Base-Backbone interact. energy: 1.081 local terms energy: -131.737490 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: 0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -771.175391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.175391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.175391 (E_RNA) where: Base-Base interactions energy: -524.976 where: short stacking energy: -216.874 Base-Backbone interact. energy: -0.285 local terms energy: -245.914952 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -63.735 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -759.061873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.061873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.061873 (E_RNA) where: Base-Base interactions energy: -523.445 where: short stacking energy: -218.939 Base-Backbone interact. energy: -3.427 local terms energy: -232.190426 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -60.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -728.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.903282 (E_RNA) where: Base-Base interactions energy: -496.735 where: short stacking energy: -223.315 Base-Backbone interact. energy: -0.890 local terms energy: -231.278210 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -671.776212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.776212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.776212 (E_RNA) where: Base-Base interactions energy: -452.853 where: short stacking energy: -221.739 Base-Backbone interact. energy: -1.582 local terms energy: -217.341524 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -65.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -666.178469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.178469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.178469 (E_RNA) where: Base-Base interactions energy: -446.005 where: short stacking energy: -190.265 Base-Backbone interact. energy: -0.296 local terms energy: -219.877471 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -586.288215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.288215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288215 (E_RNA) where: Base-Base interactions energy: -389.786 where: short stacking energy: -180.335 Base-Backbone interact. energy: -1.007 local terms energy: -195.494509 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -527.755495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.755495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.755495 (E_RNA) where: Base-Base interactions energy: -342.650 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.815 local terms energy: -184.290259 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -512.904567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.904567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.904567 (E_RNA) where: Base-Base interactions energy: -347.863 where: short stacking energy: -148.163 Base-Backbone interact. energy: -2.025 local terms energy: -163.016038 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -301.465575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.465575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.465575 (E_RNA) where: Base-Base interactions energy: -163.898 where: short stacking energy: -94.714 Base-Backbone interact. energy: -1.585 local terms energy: -135.982352 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -1.171 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: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -178.957451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.957451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.957451 (E_RNA) where: Base-Base interactions energy: -53.775 where: short stacking energy: -54.037 Base-Backbone interact. energy: -0.891 local terms energy: -124.291399 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: 6.618 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) out arg RESULTS//1/test-f4bd3497_01 DONE DONE DONE DONE